Electronic Structure Effects in Transition Metal Surface Chemistry
Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that...
Saved in:
| Published in | Topics in catalysis Vol. 57; no. 1-4; pp. 25 - 32 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
New York
Springer US
01.02.2014
|
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that define the band-structure and its position are shown to force the very late transition metals to change shape abruptly. This induces variations in bond-strengths, which are not captured by the simple but successful d-band model. We demonstrate that these variations can be recaptured by a slight modification of the descriptor. |
|---|---|
| AbstractList | Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that define the band-structure and its position are shown to force the very late transition metals to change shape abruptly. This induces variations in bond-strengths, which are not captured by the simple but successful d-band model. We demonstrate that these variations can be recaptured by a slight modification of the descriptor. |
| Author | Vojvodic, A. Abild-Pedersen, F. Nørskov, J. K. |
| Author_xml | – sequence: 1 givenname: A. surname: Vojvodic fullname: Vojvodic, A. organization: Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Department of Chemical Engineering, Stanford University – sequence: 2 givenname: J. K. surname: Nørskov fullname: Nørskov, J. K. organization: Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Department of Chemical Engineering, Stanford University – sequence: 3 givenname: F. surname: Abild-Pedersen fullname: Abild-Pedersen, F. email: abild@slac.stanford.edu organization: Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory |
| BackLink | https://www.osti.gov/biblio/1255825$$D View this record in Osti.gov |
| BookMark | eNp9kE1PAyEQhonRxLb6A7xtvK_CLBQ4alM_khoPrWdCWbA0W9YAe-i_l2Y9eehhMpPJ-0wmzxRdhj5YhO4IfiAY88dECFBaY9KUYrKGCzQhjEMtMYjLMmOAmjEQ12ia0h5jIFzKCXpedtbk2AdvqnWOg8lDtNXSubJNlQ_VJuqQfPZ9qD5s1l21HqLTxlaLnT34lOPxBl053SV7-9dn6OtluVm81avP1_fF06o2jSC51sTZrdhiA1wwSwk3jjlHndMSO0nEXNLWYO6gZbrhlBk3py0DmEtosbO0maH78W6fslfJ-GzNzvQhlFcVAcYEsBLiY8jEPqVonSo5fXo_R-07RbA6-VKjL1V8qZMvBYUk_8if6A86Hs8yMDKpZMO3jWrfDzEUC2egX5x_fvs |
| CitedBy_id | crossref_primary_10_1016_j_matchemphys_2018_03_078 crossref_primary_10_1039_D0CC05958G crossref_primary_10_1016_j_nanoen_2019_104174 crossref_primary_10_1016_j_apsusc_2015_06_165 crossref_primary_10_1021_acsami_1c16048 crossref_primary_10_1016_j_mcat_2022_112534 crossref_primary_10_1021_acscatal_2c03264 crossref_primary_10_1021_acscatal_8b02679 crossref_primary_10_1021_acsami_2c20400 crossref_primary_10_1002_cphc_202000529 crossref_primary_10_1016_j_apcatb_2024_124728 crossref_primary_10_1016_j_apsusc_2020_145388 crossref_primary_10_1016_j_jechem_2024_02_007 crossref_primary_10_1007_s11814_020_0606_2 crossref_primary_10_1021_acs_jpcc_7b00903 crossref_primary_10_1021_acs_langmuir_2c00136 crossref_primary_10_1016_j_apcatb_2017_07_009 crossref_primary_10_1021_acs_jpclett_2c03278 crossref_primary_10_1007_s10562_022_03979_4 crossref_primary_10_1002_adma_202412368 crossref_primary_10_1002_smll_202405008 crossref_primary_10_1016_j_apsusc_2016_02_093 crossref_primary_10_1016_j_mcat_2022_112769 crossref_primary_10_1039_D1CP02929K crossref_primary_10_1039_D2CP05150H crossref_primary_10_1002_cctc_202200981 crossref_primary_10_1002_wcms_1654 crossref_primary_10_1039_D2CY01176J crossref_primary_10_1016_j_mcat_2020_111205 crossref_primary_10_1021_acs_jctc_4c00367 crossref_primary_10_1021_acsami_4c06654 crossref_primary_10_1088_2516_1075_ab34f5 crossref_primary_10_1107_S2053273318009282 crossref_primary_10_1039_C7FD00096K crossref_primary_10_1021_acscatal_0c00481 crossref_primary_10_1002_cssc_202202267 crossref_primary_10_1021_acs_jpcc_9b09563 crossref_primary_10_1021_acscatal_4c01369 crossref_primary_10_1021_acs_inorgchem_8b00902 crossref_primary_10_1002_adfm_202210218 crossref_primary_10_1007_s11244_016_0551_9 crossref_primary_10_1016_S1872_2067_24_60100_2 crossref_primary_10_1016_j_jcat_2023_06_031 crossref_primary_10_1021_acs_jpcc_7b02422 crossref_primary_10_1016_j_mtla_2021_101203 crossref_primary_10_1002_adfm_202301343 crossref_primary_10_1002_jcc_27360 crossref_primary_10_1098_rsta_2020_0056 crossref_primary_10_1002_advs_202309635 crossref_primary_10_1038_s41467_020_19524_z crossref_primary_10_1039_C8CP05717F crossref_primary_10_1002_aenm_201803369 crossref_primary_10_1039_D2SE01796B crossref_primary_10_1016_j_apcatb_2019_04_026 crossref_primary_10_1021_acs_jpcc_9b11079 crossref_primary_10_1021_acs_jpcc_5b04511 crossref_primary_10_1039_D1CY02214H crossref_primary_10_1021_acs_jpcc_7b00139 crossref_primary_10_1039_D4TA02610A crossref_primary_10_1016_j_mcat_2021_112048 crossref_primary_10_1021_jz5020532 crossref_primary_10_1126_sciadv_aat6063 crossref_primary_10_1021_acs_jpcc_4c01112 crossref_primary_10_1021_acscatal_1c04854 crossref_primary_10_1021_acs_jcim_2c00872 crossref_primary_10_1021_acs_jctc_4c00345 crossref_primary_10_1002_cssc_202402150 crossref_primary_10_1007_s12274_020_3006_3 crossref_primary_10_1016_j_apsusc_2022_156116 crossref_primary_10_1016_j_ijhydene_2015_05_177 crossref_primary_10_1021_acscatal_2c01562 crossref_primary_10_34133_research_0043 crossref_primary_10_1016_j_surfin_2024_104533 crossref_primary_10_1515_revce_2024_0027 crossref_primary_10_1007_s00894_023_05784_1 crossref_primary_10_1021_acscatal_1c03135 crossref_primary_10_1021_acsnano_1c08652 crossref_primary_10_1039_D3NR06194A crossref_primary_10_1038_s41467_023_44320_w crossref_primary_10_1021_acs_chemmater_9b03043 crossref_primary_10_1038_s41467_021_25639_8 crossref_primary_10_1016_j_cej_2021_132557 crossref_primary_10_3390_oxygen4040028 crossref_primary_10_1016_j_susc_2024_122677 crossref_primary_10_1039_C8CP02013B crossref_primary_10_1038_s41598_022_25512_8 crossref_primary_10_1021_acsenergylett_3c01779 crossref_primary_10_1126_sciadv_abl6576 crossref_primary_10_1021_acs_jpcc_0c08745 crossref_primary_10_1021_acsnano_4c13451 crossref_primary_10_1016_j_esci_2023_100136 crossref_primary_10_1103_PhysRevB_109_195416 crossref_primary_10_1002_qua_27242 crossref_primary_10_1021_acs_chemrev_8b00481 crossref_primary_10_1002_ange_202209616 crossref_primary_10_1016_j_ccr_2021_214144 crossref_primary_10_1021_acsomega_2c05536 crossref_primary_10_1039_C4CC10427G crossref_primary_10_1039_D4TA06969B crossref_primary_10_1038_s41929_021_00705_y crossref_primary_10_1016_j_fuel_2021_121041 crossref_primary_10_1088_2515_7655_abd295 crossref_primary_10_2139_ssrn_4185690 crossref_primary_10_1063_5_0096698 crossref_primary_10_1021_acs_jpcc_9b05748 crossref_primary_10_1002_cctc_201700026 crossref_primary_10_1016_j_jcat_2014_12_033 crossref_primary_10_1021_acsami_4c14076 crossref_primary_10_1039_D4CY00416G crossref_primary_10_1016_j_apsusc_2023_158813 crossref_primary_10_1039_D1CS00539A crossref_primary_10_1039_D4NR02787F crossref_primary_10_1021_acs_jpclett_1c03291 crossref_primary_10_1016_j_apsusc_2022_154398 crossref_primary_10_1002_adfm_202104285 crossref_primary_10_1002_advs_201901614 crossref_primary_10_1002_slct_202003149 crossref_primary_10_1002_adma_202209876 crossref_primary_10_1016_j_chemphys_2022_111788 crossref_primary_10_1021_acs_energyfuels_4c06055 crossref_primary_10_1002_smll_202106534 crossref_primary_10_3390_min14080749 crossref_primary_10_1039_C4CP01237B crossref_primary_10_1039_D0NJ00660B crossref_primary_10_1039_D2CS01068B crossref_primary_10_1039_C8CP03356K crossref_primary_10_1021_acs_jpclett_5b01660 crossref_primary_10_1039_D1CP01458G crossref_primary_10_1038_s41467_019_09421_5 crossref_primary_10_1016_j_susc_2025_122711 crossref_primary_10_1039_D4EN00778F crossref_primary_10_1016_j_seppur_2024_127909 crossref_primary_10_3390_magnetochemistry7070101 crossref_primary_10_31635_ccschem_019_20180031 crossref_primary_10_1038_s41467_020_14969_8 crossref_primary_10_1016_j_cej_2023_141509 crossref_primary_10_1039_D4CY00046C crossref_primary_10_1016_j_actamat_2021_116895 crossref_primary_10_1016_j_surfrep_2019_100471 crossref_primary_10_1016_j_ijhydene_2016_04_202 crossref_primary_10_1021_acs_jpcc_3c07398 crossref_primary_10_1038_s41467_025_55921_y crossref_primary_10_1039_C6RA04345C crossref_primary_10_1103_PhysRevB_105_195153 crossref_primary_10_1016_j_ijhydene_2023_10_032 crossref_primary_10_1016_j_susc_2020_121601 crossref_primary_10_1039_D3CP00330B crossref_primary_10_1021_acs_jpclett_2c01381 crossref_primary_10_1039_D2TA00709F crossref_primary_10_1016_j_apsusc_2018_05_117 crossref_primary_10_1016_j_cattod_2019_03_001 crossref_primary_10_1021_jacs_1c13616 crossref_primary_10_1039_D0CP02131H crossref_primary_10_1016_j_fuel_2021_122686 crossref_primary_10_1039_D3TA04554D crossref_primary_10_1038_s41563_020_00876_2 crossref_primary_10_1021_jacsau_3c00419 crossref_primary_10_1007_s12274_022_4803_7 crossref_primary_10_1073_pnas_2320232121 crossref_primary_10_1002_ange_201410738 crossref_primary_10_1021_acscatal_7b04370 crossref_primary_10_1016_j_cej_2023_145661 crossref_primary_10_1039_C6CP03170F crossref_primary_10_1002_smll_202400875 crossref_primary_10_1021_acs_jpcc_4c06194 crossref_primary_10_1002_cphc_202200024 crossref_primary_10_1039_D4CC05117C crossref_primary_10_1002_adfm_202310902 crossref_primary_10_1021_acs_jcim_1c00340 crossref_primary_10_1016_j_nanoen_2022_108027 crossref_primary_10_1016_S1872_2067_22_64103_2 crossref_primary_10_1002_aesr_202100152 crossref_primary_10_1002_eem2_12204 crossref_primary_10_1016_j_apsusc_2022_153149 crossref_primary_10_1038_s41467_025_56421_9 crossref_primary_10_1039_D3CY00797A crossref_primary_10_1039_D1SC04271H crossref_primary_10_1002_cplu_202400235 crossref_primary_10_1002_adma_202000041 crossref_primary_10_1002_smll_202402701 crossref_primary_10_1039_D1NJ04558J crossref_primary_10_1002_smtd_202400604 crossref_primary_10_1002_anie_202209616 crossref_primary_10_1002_apxr_202200060 crossref_primary_10_1016_j_apsusc_2024_161321 crossref_primary_10_1016_j_jiec_2024_11_050 crossref_primary_10_1021_acsami_7b14506 crossref_primary_10_1021_acs_energyfuels_4c06009 crossref_primary_10_1016_j_fuel_2021_121456 crossref_primary_10_1016_j_apsusc_2023_157581 crossref_primary_10_1016_j_cplett_2024_141178 crossref_primary_10_1021_acs_jpcc_6b01404 crossref_primary_10_1002_adts_202401460 crossref_primary_10_1016_j_checat_2021_07_014 crossref_primary_10_1063_5_0096625 crossref_primary_10_1021_acsami_4c07670 crossref_primary_10_1021_acscatal_3c05362 crossref_primary_10_1002_cctc_202300188 crossref_primary_10_1002_cphc_201600049 crossref_primary_10_1002_open_202400124 crossref_primary_10_1002_adma_202300381 crossref_primary_10_1016_j_surfrep_2016_01_002 crossref_primary_10_1016_j_cej_2023_144670 crossref_primary_10_1039_C5CP01070E crossref_primary_10_1016_j_cej_2025_159940 crossref_primary_10_1016_j_apcata_2023_119131 crossref_primary_10_1038_s41467_024_52684_w crossref_primary_10_1021_acs_jpcc_2c09020 crossref_primary_10_1016_j_jhazmat_2018_11_107 crossref_primary_10_1021_acscatal_6b03603 crossref_primary_10_1016_j_fuel_2024_134183 crossref_primary_10_1039_C6TA00513F crossref_primary_10_1002_aic_17036 crossref_primary_10_1016_j_nanoms_2019_10_008 crossref_primary_10_1016_j_susc_2017_10_002 crossref_primary_10_1007_s41918_021_00124_4 crossref_primary_10_1002_adfm_202208474 crossref_primary_10_3389_fchem_2022_852196 crossref_primary_10_1021_acsami_3c02821 crossref_primary_10_1016_j_apsusc_2023_158652 crossref_primary_10_1039_D1TA10795J crossref_primary_10_1002_advs_202106043 crossref_primary_10_1021_acs_chemmater_6b01395 crossref_primary_10_1002_adma_202205698 crossref_primary_10_1016_j_jcis_2022_09_023 crossref_primary_10_1021_acs_jpcc_3c08512 crossref_primary_10_1038_s41524_022_00846_z crossref_primary_10_1039_D2CP04242H crossref_primary_10_1016_j_susc_2015_10_055 crossref_primary_10_1093_nsr_nwaa126 crossref_primary_10_1016_j_susc_2019_03_005 crossref_primary_10_1021_acs_jpcc_9b09273 crossref_primary_10_1021_acscatal_2c05877 crossref_primary_10_1039_D4DT01068J crossref_primary_10_1007_s10570_017_1275_0 crossref_primary_10_1007_s11664_019_07509_8 crossref_primary_10_1016_j_jcat_2022_10_025 crossref_primary_10_1016_j_cplett_2023_140310 crossref_primary_10_1021_acs_jpcc_0c08344 crossref_primary_10_1039_D2SC05772G crossref_primary_10_1016_j_esci_2024_100270 crossref_primary_10_1039_C7SC03422A crossref_primary_10_1039_D3CS01130E crossref_primary_10_1021_acs_jpcc_8b06321 crossref_primary_10_1016_j_fuproc_2021_106847 crossref_primary_10_1016_j_susc_2017_01_001 crossref_primary_10_1021_acsanm_8b01466 crossref_primary_10_1039_D3TA02371K crossref_primary_10_3390_catal15040307 crossref_primary_10_1103_PhysRevB_89_115114 crossref_primary_10_1021_acsanm_1c04419 crossref_primary_10_1039_D4TA03760J crossref_primary_10_1002_smll_202202336 crossref_primary_10_1021_acscombsci_0c00102 crossref_primary_10_1021_jacsau_3c00710 crossref_primary_10_1038_s41557_018_0125_5 crossref_primary_10_1063_5_0151009 crossref_primary_10_1002_cctc_201701841 crossref_primary_10_1038_s41467_024_52519_8 crossref_primary_10_1039_D2CC02299K crossref_primary_10_1039_D0CP05284A crossref_primary_10_1002_elsa_202300028 crossref_primary_10_1039_D0CP03194A crossref_primary_10_1016_j_checat_2022_03_011 crossref_primary_10_1021_acs_jpclett_4c01912 crossref_primary_10_1063_1_4914093 crossref_primary_10_1149_1945_7111_ac51f7 crossref_primary_10_1039_D2CC06042F crossref_primary_10_1016_j_cej_2021_129568 crossref_primary_10_1021_acsnano_0c07408 crossref_primary_10_1002_qua_25489 crossref_primary_10_1016_j_surfin_2024_104962 crossref_primary_10_1039_C8RE00195B crossref_primary_10_1016_j_fuel_2022_127250 crossref_primary_10_1021_acs_jpcc_4c00467 crossref_primary_10_1021_acs_jpclett_1c02497 crossref_primary_10_1038_s41467_020_14565_w crossref_primary_10_1063_1_5120571 crossref_primary_10_1002_adma_202101536 crossref_primary_10_1016_j_apsusc_2022_155509 crossref_primary_10_1002_anie_201410738 crossref_primary_10_1016_j_apsusc_2020_146200 crossref_primary_10_1021_acs_jcim_1c00726 crossref_primary_10_1039_C8CP01859F crossref_primary_10_1039_D3DT04155G crossref_primary_10_1039_D2CP00792D |
| Cites_doi | 10.1103/PhysRev.178.1123 10.1021/ja0481833 10.1021/ja053695i 10.1016/0039-6028(96)80007-0 10.1038/nmat1223 10.1103/PhysRevB.81.033402 10.1016/S0360-0564(02)45013-4 10.1016/j.susc.2007.06.031 10.1002/anie.200462127 10.1063/1.3125926 10.1038/376238a0 10.1007/978-94-015-8911-6_11 10.1088/0953-8984/16/8/001 10.12693/APhysPolA.93.259 10.1016/0039-6028(79)90608-3 10.1016/S0022-0728(03)00230-4 10.1103/PhysRev.124.41 10.1007/s11244-006-0004-y 10.1021/ja809291e 10.1016/S0167-5729(01)00022-X 10.1063/1.1737365 10.1063/1.1542879 10.1166/jctn.2008.2533 10.1063/1.480204 |
| ContentType | Journal Article |
| Copyright | Springer Science+Business Media New York 2013 |
| Copyright_xml | – notice: Springer Science+Business Media New York 2013 |
| CorporateAuthor | SLAC National Accelerator Lab., Menlo Park, CA (United States) |
| CorporateAuthor_xml | – name: SLAC National Accelerator Lab., Menlo Park, CA (United States) |
| DBID | AAYXX CITATION OTOTI |
| DOI | 10.1007/s11244-013-0159-2 |
| DatabaseName | CrossRef OSTI.GOV |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1572-9028 |
| EndPage | 32 |
| ExternalDocumentID | 1255825 10_1007_s11244_013_0159_2 |
| GroupedDBID | -4Y -58 -5G -BR -EM -Y2 -~C .86 .VR 06C 06D 0R~ 0VY 123 1N0 1SB 2.D 203 28- 29Q 2J2 2JN 2JY 2KG 2KM 2LR 2P1 2VQ 2~H 30V 4.4 406 408 409 40D 40E 5QI 5VS 67Z 6NX 8UJ 95- 95. 95~ 96X AAAVM AABHQ AACDK AAHNG AAIAL AAIKT AAJBT AAJKR AANZL AARHV AARTL AASML AATNV AATVU AAUYE AAWCG AAYIU AAYQN AAYTO AAYZH ABAKF ABBBX ABBXA ABDBF ABDEX ABDZT ABECU ABFTD ABFTV ABHLI ABHQN ABJNI ABJOX ABKCH ABKTR ABMNI ABMQK ABNWP ABQBU ABQSL ABSXP ABTEG ABTHY ABTKH ABTMW ABULA ABWNU ABXPI ACAOD ACBXY ACDTI ACGFS ACHSB ACHXU ACIWK ACKNC ACMDZ ACMLO ACOKC ACOMO ACPIV ACSNA ACUHS ACZOJ ADHHG ADHIR ADIMF ADINQ ADKNI ADKPE ADRFC ADTPH ADURQ ADYFF ADZKW AEBTG AEFIE AEFQL AEGAL AEGNC AEJHL AEJRE AEKMD AEMSY AENEX AEOHA AEPYU AESKC AETLH AEVLU AEXYK AFBBN AFEXP AFGCZ AFLOW AFQWF AFWTZ AFZKB AGAYW AGDGC AGGDS AGJBK AGMZJ AGQEE AGQMX AGWIL AGWZB AGYKE AHAVH AHBYD AHSBF AHYZX AIAKS AIGIU AIIXL AILAN AITGF AJBLW AJRNO AJZVZ ALMA_UNASSIGNED_HOLDINGS ALWAN AMKLP AMXSW AMYLF AMYQR AOCGG ARMRJ ASPBG AVWKF AXYYD AYJHY AZFZN B-. BA0 BBWZM BDATZ BGNMA BSONS CAG COF CS3 CSCUP DDRTE DL5 DNIVK DPUIP DU5 EBLON EBS EIOEI EJD EPL ESBYG ESX FEDTE FERAY FFXSO FIGPU FINBP FNLPD FRRFC FSGXE FWDCC G-Y G-Z GGCAI GGRSB GJIRD GNWQR GQ6 GQ7 GQ8 GXS H13 HF~ HG5 HG6 HMJXF HQYDN HRMNR HVGLF HZ~ I-F I09 IHE IJ- IKXTQ IWAJR IXC IXD IXE IZIGR IZQ I~X I~Z J-C J0Z JBSCW JCJTX JZLTJ KDC KOV KOW LAK LLZTM M4Y MA- N2Q N9A NB0 NDZJH NPVJJ NQJWS NU0 O9- O93 O9G O9I O9J OAM OVD P19 P2P P9N PF0 PT4 PT5 QOK QOR QOS R4E R89 R9I RHV RNI RNS ROL RPX RSV RZC RZE RZK S16 S1Z S26 S27 S28 S3B SAP SCG SCLPG SCM SDH SDM SHX SISQX SJYHP SNE SNPRN SNX SOHCF SOJ SPISZ SRMVM SSLCW STPWE SZN T13 T16 TEORI TSG TSK TSV TUC TUS U2A UG4 UOJIU UTJUX UZXMN VC2 VFIZW W23 W48 W4F WJK WK8 YLTOR Z45 Z5O Z7R Z7S Z7U Z7V Z7W Z7X Z7Y Z7Z Z83 Z86 Z88 Z8M Z8N Z8P Z8Q Z8R Z8T Z8W Z92 ZMTXR ~8M ~EX AAPKM AAYXX ABBRH ABDBE ABFSG ACSTC ADHKG AEZWR AFDZB AFHIU AFOHR AGQPQ AHPBZ AHWEU AIXLP ATHPR AYFIA CITATION AAFGU AAPBV ABFGW ABKAS ABPTK ACBMV ACBRV ACBYP ACIGE ACIPQ ACTTH ACVWB ACWMK ADMDM AEFTE AESTI AEVTX AGGBP AIMYW AJDOV AKQUC OTOTI SQXTU UNUBA |
| ID | FETCH-LOGICAL-c381t-a1feb8b0c2785e417cf5ff4ffa90f918694dc07f2d5a3745cf64d522692d0fe43 |
| IEDL.DBID | U2A |
| ISSN | 1022-5528 |
| IngestDate | Fri May 19 00:38:34 EDT 2023 Tue Jul 01 01:10:46 EDT 2025 Thu Apr 24 23:01:07 EDT 2025 Fri Feb 21 02:36:13 EST 2025 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 1-4 |
| Keywords | Electronic structure d-Band model DFT Adsorption Newns–Anderson model |
| Language | English |
| License | http://www.springer.com/tdm |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c381t-a1feb8b0c2785e417cf5ff4ffa90f918694dc07f2d5a3745cf64d522692d0fe43 |
| Notes | USDOE AC02-76SF00515 |
| PageCount | 8 |
| ParticipantIDs | osti_scitechconnect_1255825 crossref_citationtrail_10_1007_s11244_013_0159_2 crossref_primary_10_1007_s11244_013_0159_2 springer_journals_10_1007_s11244_013_0159_2 |
| ProviderPackageCode | CITATION AAYXX |
| PublicationCentury | 2000 |
| PublicationDate | 2014-02-01 |
| PublicationDateYYYYMMDD | 2014-02-01 |
| PublicationDate_xml | – month: 02 year: 2014 text: 2014-02-01 day: 01 |
| PublicationDecade | 2010 |
| PublicationPlace | New York |
| PublicationPlace_xml | – name: New York – name: United States |
| PublicationTitle | Topics in catalysis |
| PublicationTitleAbbrev | Top Catal |
| PublicationYear | 2014 |
| Publisher | Springer US |
| Publisher_xml | – name: Springer US |
| References | MillsGGordonMSMetiuHJ Chem Phys200311841981:CAS:528:DC%2BD3sXht1Cksr4%3D10.1063/1.1542879 BehmRJActa Phys Pol1998932591:CAS:528:DyaK1cXhtlegsL8%3D LiuZPJenkinsSJKingDAJ Am Chem Soc2004126107461:CAS:528:DC%2BD2cXmt12ktL0%3D10.1021/ja0481833 HammerBTop Catal20063731:CAS:528:DC%2BD28XjslKitro%3D10.1007/s11244-006-0004-y AndersonPWPhys Rev1961124411:CAS:528:DyaF38Xit1Citg%3D%3D10.1103/PhysRev.124.41 GrossAJ Comput Theor Nanosci200858941:CAS:528:DC%2BD1cXmvFKntrs%3D GajdosMEichlerAHafnerJJ Phys Condens Matter20041611411:CAS:528:DC%2BD2cXis1egtro%3D10.1088/0953-8984/16/8/001 LangmuirISuitsCGThe collected works of Irving Langmuir1961New YorkPergamon Press Ltd. NewnsDMPhys Rev196917811231:CAS:528:DyaF1MXpvF2gtA%3D%3D10.1103/PhysRev.178.1123 HammerBNørskovJKLambertRMPacchioniGChemisorption and reactivity on supported clusters and thin films1997DordrechtKluwer Academic28535110.1007/978-94-015-8911-6_11 BligaardTNørskovJKNilssonAPetterssonLGMNørskovJKChapter 4 in “Chemical bonding at Surfaces and Interfaces”2008AmsterdamElsevier LundqvistBIGunnarsonOHjelmbergHNørskovJKSurf Sci1979891961:CAS:528:DyaL3cXot12itg%3D%3D10.1016/0039-6028(79)90608-3 TripaCEZubkovTSYatesJTMavrikakisMNørskovJKJ Chem Phys199911186511:CAS:528:DyaK1MXmslOns7s%3D10.1063/1.480204 SchnurSGrossAPhys Rev B20108103340210.1103/PhysRevB.81.033402 MenningCAChenJGGJ Chem Phys200913017470910.1063/1.3125926 KitchinJRNørskovJKBarteauMAChenJCJ Chem Phys2004120102401:CAS:528:DC%2BD2cXktVeht7s%3D10.1063/1.1737365 RoudgarAGrossAJ Electroanal Chem20035481211:CAS:528:DC%2BD3sXjvVamt70%3D10.1016/S0022-0728(03)00230-4 KiblerLAEl-AzizAMHoyerRKolbDMAngew Chem Int Ed20054420801:CAS:528:DC%2BD2MXjt1CqtLc%3D10.1002/anie.200462127 NikollaESchwankJLinicSJ Am Chem Soc200913127471:CAS:528:DC%2BD1MXhsFWgurg%3D10.1021/ja809291e HammerBNørskovJKNature1995376223810.1038/376238a0 InderwildiORJenkinsSJKingDASurf Sci2007601L1031:CAS:528:DC%2BD2sXpsFSis7g%3D10.1016/j.susc.2007.06.031 AndersenOKJepsenOGlötzelDHighlights in condensed matter theory1985BolognaCorso Soc. Italiana di Fisica HammerBNørskovJKSurf Sci19953432111:CAS:528:DyaK28XnsFGq10.1016/0039-6028(96)80007-0 MarkovicNMRossPNSurf Sci Rep20024512110.1016/S0167-5729(01)00022-X HammerBNørskovJKAdv Catal200045711:CAS:528:DC%2BD3cXlslajurc%3D GreeleyJPMavrikakisMNat Mater200438101:CAS:528:DC%2BD2cXptV2htLo%3D10.1038/nmat1223 ZhangJLVukmirovicMBSasakiKNilekarAUMavrikakisMAdzicRRJ Am Chem Soc2005127124801:CAS:528:DC%2BD2MXotVSltLs%3D10.1021/ja053695i Holloway S, Lundqvist BI, Nørskov JK (1984) In: Proceedings of the 8th conference on catalysis, Berlin, vol IV, p 85 I Langmuir (159_CR1) 1961 CE Tripa (159_CR11) 1999; 111 M Gajdos (159_CR4) 2004; 16 BI Lundqvist (159_CR3) 1979; 89 RJ Behm (159_CR15) 1998; 93 JL Zhang (159_CR13) 2005; 127 E Nikolla (159_CR9) 2009; 131 DM Newns (159_CR2) 1969; 178 B Hammer (159_CR5) 2006; 37 S Schnur (159_CR16) 2010; 81 LA Kibler (159_CR14) 2005; 44 ZP Liu (159_CR19) 2004; 126 T Bligaard (159_CR26) 2008 B Hammer (159_CR25) 1995; 343 OK Andersen (159_CR28) 1985 OR Inderwildi (159_CR20) 2007; 601 NM Markovic (159_CR10) 2002; 45 PW Anderson (159_CR22) 1961; 124 JR Kitchin (159_CR8) 2004; 120 B Hammer (159_CR21) 2000; 45 A Roudgar (159_CR6) 2003; 548 159_CR23 CA Menning (159_CR17) 2009; 130 JP Greeley (159_CR7) 2004; 3 B Hammer (159_CR27) 1997 G Mills (159_CR12) 2003; 118 A Gross (159_CR18) 2008; 5 B Hammer (159_CR24) 1995; 376 |
| References_xml | – reference: GrossAJ Comput Theor Nanosci200858941:CAS:528:DC%2BD1cXmvFKntrs%3D – reference: BligaardTNørskovJKNilssonAPetterssonLGMNørskovJKChapter 4 in “Chemical bonding at Surfaces and Interfaces”2008AmsterdamElsevier – reference: AndersonPWPhys Rev1961124411:CAS:528:DyaF38Xit1Citg%3D%3D10.1103/PhysRev.124.41 – reference: GreeleyJPMavrikakisMNat Mater200438101:CAS:528:DC%2BD2cXptV2htLo%3D10.1038/nmat1223 – reference: HammerBNørskovJKNature1995376223810.1038/376238a0 – reference: MarkovicNMRossPNSurf Sci Rep20024512110.1016/S0167-5729(01)00022-X – reference: RoudgarAGrossAJ Electroanal Chem20035481211:CAS:528:DC%2BD3sXjvVamt70%3D10.1016/S0022-0728(03)00230-4 – reference: SchnurSGrossAPhys Rev B20108103340210.1103/PhysRevB.81.033402 – reference: HammerBNørskovJKLambertRMPacchioniGChemisorption and reactivity on supported clusters and thin films1997DordrechtKluwer Academic28535110.1007/978-94-015-8911-6_11 – reference: GajdosMEichlerAHafnerJJ Phys Condens Matter20041611411:CAS:528:DC%2BD2cXis1egtro%3D10.1088/0953-8984/16/8/001 – reference: LundqvistBIGunnarsonOHjelmbergHNørskovJKSurf Sci1979891961:CAS:528:DyaL3cXot12itg%3D%3D10.1016/0039-6028(79)90608-3 – reference: NikollaESchwankJLinicSJ Am Chem Soc200913127471:CAS:528:DC%2BD1MXhsFWgurg%3D10.1021/ja809291e – reference: MenningCAChenJGGJ Chem Phys200913017470910.1063/1.3125926 – reference: LiuZPJenkinsSJKingDAJ Am Chem Soc2004126107461:CAS:528:DC%2BD2cXmt12ktL0%3D10.1021/ja0481833 – reference: HammerBTop Catal20063731:CAS:528:DC%2BD28XjslKitro%3D10.1007/s11244-006-0004-y – reference: KitchinJRNørskovJKBarteauMAChenJCJ Chem Phys2004120102401:CAS:528:DC%2BD2cXktVeht7s%3D10.1063/1.1737365 – reference: HammerBNørskovJKSurf Sci19953432111:CAS:528:DyaK28XnsFGq10.1016/0039-6028(96)80007-0 – reference: NewnsDMPhys Rev196917811231:CAS:528:DyaF1MXpvF2gtA%3D%3D10.1103/PhysRev.178.1123 – reference: LangmuirISuitsCGThe collected works of Irving Langmuir1961New YorkPergamon Press Ltd. – reference: KiblerLAEl-AzizAMHoyerRKolbDMAngew Chem Int Ed20054420801:CAS:528:DC%2BD2MXjt1CqtLc%3D10.1002/anie.200462127 – reference: ZhangJLVukmirovicMBSasakiKNilekarAUMavrikakisMAdzicRRJ Am Chem Soc2005127124801:CAS:528:DC%2BD2MXotVSltLs%3D10.1021/ja053695i – reference: InderwildiORJenkinsSJKingDASurf Sci2007601L1031:CAS:528:DC%2BD2sXpsFSis7g%3D10.1016/j.susc.2007.06.031 – reference: AndersenOKJepsenOGlötzelDHighlights in condensed matter theory1985BolognaCorso Soc. Italiana di Fisica – reference: MillsGGordonMSMetiuHJ Chem Phys200311841981:CAS:528:DC%2BD3sXht1Cksr4%3D10.1063/1.1542879 – reference: TripaCEZubkovTSYatesJTMavrikakisMNørskovJKJ Chem Phys199911186511:CAS:528:DyaK1MXmslOns7s%3D10.1063/1.480204 – reference: BehmRJActa Phys Pol1998932591:CAS:528:DyaK1cXhtlegsL8%3D – reference: HammerBNørskovJKAdv Catal200045711:CAS:528:DC%2BD3cXlslajurc%3D – reference: Holloway S, Lundqvist BI, Nørskov JK (1984) In: Proceedings of the 8th conference on catalysis, Berlin, vol IV, p 85 – volume: 178 start-page: 1123 year: 1969 ident: 159_CR2 publication-title: Phys Rev doi: 10.1103/PhysRev.178.1123 – volume: 126 start-page: 10746 year: 2004 ident: 159_CR19 publication-title: J Am Chem Soc doi: 10.1021/ja0481833 – volume: 127 start-page: 12480 year: 2005 ident: 159_CR13 publication-title: J Am Chem Soc doi: 10.1021/ja053695i – volume: 343 start-page: 211 year: 1995 ident: 159_CR25 publication-title: Surf Sci doi: 10.1016/0039-6028(96)80007-0 – volume: 3 start-page: 810 year: 2004 ident: 159_CR7 publication-title: Nat Mater doi: 10.1038/nmat1223 – volume: 81 start-page: 033402 year: 2010 ident: 159_CR16 publication-title: Phys Rev B doi: 10.1103/PhysRevB.81.033402 – ident: 159_CR23 – volume: 45 start-page: 71 year: 2000 ident: 159_CR21 publication-title: Adv Catal doi: 10.1016/S0360-0564(02)45013-4 – volume: 601 start-page: L103 year: 2007 ident: 159_CR20 publication-title: Surf Sci doi: 10.1016/j.susc.2007.06.031 – volume: 44 start-page: 2080 year: 2005 ident: 159_CR14 publication-title: Angew Chem Int Ed doi: 10.1002/anie.200462127 – volume: 130 start-page: 174709 year: 2009 ident: 159_CR17 publication-title: J Chem Phys doi: 10.1063/1.3125926 – volume-title: Chapter 4 in “Chemical bonding at Surfaces and Interfaces” year: 2008 ident: 159_CR26 – volume-title: The collected works of Irving Langmuir year: 1961 ident: 159_CR1 – volume: 376 start-page: 2238 year: 1995 ident: 159_CR24 publication-title: Nature doi: 10.1038/376238a0 – start-page: 285 volume-title: Chemisorption and reactivity on supported clusters and thin films year: 1997 ident: 159_CR27 doi: 10.1007/978-94-015-8911-6_11 – volume: 16 start-page: 1141 year: 2004 ident: 159_CR4 publication-title: J Phys Condens Matter doi: 10.1088/0953-8984/16/8/001 – volume: 93 start-page: 259 year: 1998 ident: 159_CR15 publication-title: Acta Phys Pol doi: 10.12693/APhysPolA.93.259 – volume: 89 start-page: 196 year: 1979 ident: 159_CR3 publication-title: Surf Sci doi: 10.1016/0039-6028(79)90608-3 – volume: 548 start-page: 121 year: 2003 ident: 159_CR6 publication-title: J Electroanal Chem doi: 10.1016/S0022-0728(03)00230-4 – volume: 124 start-page: 41 year: 1961 ident: 159_CR22 publication-title: Phys Rev doi: 10.1103/PhysRev.124.41 – volume: 37 start-page: 3 year: 2006 ident: 159_CR5 publication-title: Top Catal doi: 10.1007/s11244-006-0004-y – volume: 131 start-page: 2747 year: 2009 ident: 159_CR9 publication-title: J Am Chem Soc doi: 10.1021/ja809291e – volume-title: Highlights in condensed matter theory year: 1985 ident: 159_CR28 – volume: 45 start-page: 121 year: 2002 ident: 159_CR10 publication-title: Surf Sci Rep doi: 10.1016/S0167-5729(01)00022-X – volume: 120 start-page: 10240 year: 2004 ident: 159_CR8 publication-title: J Chem Phys doi: 10.1063/1.1737365 – volume: 118 start-page: 4198 year: 2003 ident: 159_CR12 publication-title: J Chem Phys doi: 10.1063/1.1542879 – volume: 5 start-page: 894 year: 2008 ident: 159_CR18 publication-title: J Comput Theor Nanosci doi: 10.1166/jctn.2008.2533 – volume: 111 start-page: 8651 year: 1999 ident: 159_CR11 publication-title: J Chem Phys doi: 10.1063/1.480204 |
| SSID | ssj0021799 |
| Score | 2.542251 |
| Snippet | Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of... |
| SourceID | osti crossref springer |
| SourceType | Open Access Repository Enrichment Source Index Database Publisher |
| StartPage | 25 |
| SubjectTerms | Catalysis Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Industrial Chemistry/Chemical Engineering Original Paper Pharmacy Physical Chemistry |
| Title | Electronic Structure Effects in Transition Metal Surface Chemistry |
| URI | https://link.springer.com/article/10.1007/s11244-013-0159-2 https://www.osti.gov/biblio/1255825 |
| Volume | 57 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV1LSwMxEA7SHvQiPrFWSw6elMBummx2j21tLYpeaqGewu5sAoKs0sf_d5J9FPEBnvaSncNkku8bZvINIVcWOYVUgMErLWcCY4qlChKm-iaKLQdpUt9t8RRN5-J-IRfVO-5V3e1elyT9Tb197OagiPlpBIjBDO_dtnSpOwbxnA-aLMtJnPkSp8uyJI_rUuZPJr6AUesdD9W3gqjHmckB2a8IIh2UO3pIdkxxRHZH9Vy2YzIcN5Nr6Myrv26WhpYqxCv6WlAPP74Tiz4a5NZ0tlnaFAxtjJyQ-WT8PJqyahICA0TUNUtDa7I4C4CrWBoRKrDSWmFtmgQ2cVOlRA6BsjyXaV8JCTYSuWNWCc8Da0T_lLSK98KcERrGSZqFkIGQViQmyJwuEW5MlECuFAQdEtQu0VDJhLtpFW96K3DsvKjRi9p5UfMOuW5--Sg1Mv5a3HV-1gjwTqUWXDsPrDXyLInJaofc1O7X1WFa_W7r_F-ru2QP2Y4oW64vSAt3yFwio1hnPdIeDG-HE_e9e3kY93xEfQJMfcO3 |
| linkProvider | Springer Nature |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV1LSwMxEA5SD_UiPrHWRw6elMBummx2j7W0VG17aQu9hd3ZBASp0sf_d5J9FPEB3pMcZib5vmEm3xByZ5FTSAUYvNJyJjCmWKogYapjothykCb13RaTaDgXzwu5KP9xr6tu96ok6V_q3Wc3B0XMTyNADGb47u4jF4hdH9ecd-ssy0mc-RKny7Ikj6tS5k9HfAGjxjteqm8FUY8zgyNyWBJE2i08ekz2zPKENHvVXLZT8tivJ9fQqVd_3a4MLVSI1_R1ST38-E4sOjbIrel0u7IpGFofckbmg_6sN2TlJAQGiKgblobWZHEWAFexNCJUYKW1wto0CWzipkqJHAJleS7TjhISbCRyx6wSngfWiM45aSzfl-aC0DBO0iyEDIS0IjFB5nSJ0DFRArlSELRIUJlEQykT7qZVvOmdwLGzokYramdFzVvkvt7yUWhk_LW47eysEeCdSi24dh7YaORZEpPVFnmozK_Ly7T-_azLf62-Jc3hbDzSo6fJS5scIPMRRfv1FWmgt8w1sotNduOj6RNnMcOk |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV1JSwMxFA5SQb2IK9a65OBJCZ2ZJpOZY62WuhWhFnoLM5k8EGRauvx_XzJLERfwnuTw8pLvC-_l-wi5AuQUQmpMXgEB45hTLJE6ZrJjwggCLUziui2G4WDMHydiUvqcLqpu96okWfxpsCpN-bI9y6C9_vhmYYk5ZwLEY4Z38Cbexr5N63HQrV9cVu7MlTvti0sEUVXW_GmJL8DUmOIB-1YcdZjT3yO7JVmk3WJ398mGyQ_Idq_yaDskt_e1iw0dOSXY1dzQQpF4Qd9z6qDIdWXRF4M8m45Wc0i0ofUiR2Tcv3_rDVjpisA0ouuSJT6YNEo9HchIGO5LDQKAAySxB7F1mOKZ9iQEmUg6kgsNIc8sy4qDzAPDO8ekkU9zc0KoH8VJ6utUcwE8Nl5qNYpwk8JYZ1Jqr0m8KiRKl5Lh1rniQ63Fjm0UFUZR2SiqoEmu6ymzQi_jr8EtG2eFYG8Va7Vt7dFLhZxL4MO1SW6q8KvyYC1-X-v0X6MvydbrXV89PwyfWmQHSRAvOrHPSAM3y5wj0VimFy6ZPgEOZ8fg |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Electronic+Structure+Effects+in+Transition+Metal+Surface+Chemistry&rft.jtitle=Topics+in+catalysis&rft.au=Vojvodic%2C+A.&rft.au=N%C3%B8rskov%2C+J.+K.&rft.au=Abild-Pedersen%2C+F.&rft.date=2014-02-01&rft.issn=1022-5528&rft.eissn=1572-9028&rft.volume=57&rft.issue=1-4&rft_id=info:doi/10.1007%2Fs11244-013-0159-2&rft.externalDocID=1255825 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1022-5528&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1022-5528&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1022-5528&client=summon |