Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of adsorption of two typical UC2 isomers (linear CUC and symmetric tri...
Saved in:
Published in | arXiv.org |
---|---|
Main Authors | , , , , , , |
Format | Paper Journal Article |
Language | English |
Published |
Ithaca
Cornell University Library, arXiv.org
16.10.2013
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Abstract | The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of adsorption of two typical UC2 isomers (linear CUC and symmetric triangular structures) on graphene based on density functional theory calculations. The results reveal strong chemisorption characteristics between the UC2 and graphene, which is found different from the conventional weak intermolecular interaction. Interestingly, although the CUC structure can induce a double sp3-hybridization at the graphene, the most stable adsorption structure is formed by the triangular UC2 adsorbed at the hollow site of the graphene. Further bonding analysis indicates that the U 5f orbitals of the triangular UC2 are more active than that in the CUC, providing a larger effective bonding area in the adsorption system. Our calculations are helpful for understanding the role of actinide compounds in adsorption on carbon nanomaterials surface, especially for elucidating the bonding properties of 5f electrons. |
---|---|
AbstractList | The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of adsorption of two typical UC2 isomers (linear CUC and symmetric triangular structures) on graphene based on density functional theory calculations. The results reveal strong chemisorption characteristics between the UC2 and graphene, which is found different from the conventional weak intermolecular interaction. Interestingly, although the CUC structure can induce a double sp3-hybridization at the graphene, the most stable adsorption structure is formed by the triangular UC2 adsorbed at the hollow site of the graphene. Further bonding analysis indicates that the U 5f orbitals of the triangular UC2 are more active than that in the CUC, providing a larger effective bonding area in the adsorption system. Our calculations are helpful for understanding the role of actinide compounds in adsorption on carbon nanomaterials surface, especially for elucidating the bonding properties of 5f electrons. The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of adsorption of two typical UC2 isomers (linear CUC and symmetric triangular structures) on graphene based on density functional theory calculations. The results reveal strong chemisorption characteristics between the UC2 and graphene, which is found different from the conventional weak intermolecular interaction. Interestingly, although the CUC structure can induce a double sp3-hybridization at the graphene, the most stable adsorption structure is formed by the triangular UC2 adsorbed at the hollow site of the graphene. Further bonding analysis indicates that the U 5f orbitals of the triangular UC2 are more active than that in the CUC, providing a larger effective bonding area in the adsorption system. Our calculations are helpful for understanding the role of actinide compounds in adsorption on carbon nanomaterials surface, especially for elucidating the bonding properties of 5f electrons. |
Author | Cheng, Cheng Dai, Xing Zhang, Ruiqin Minsi Xin Wang, Zhigang Ping Huai Han, Jie |
Author_xml | – sequence: 1 givenname: Jie surname: Han fullname: Han, Jie – sequence: 2 givenname: Xing surname: Dai fullname: Dai, Xing – sequence: 3 givenname: Cheng surname: Cheng fullname: Cheng, Cheng – sequence: 4 fullname: Minsi Xin – sequence: 5 givenname: Zhigang surname: Wang fullname: Wang, Zhigang – sequence: 6 fullname: Ping Huai – sequence: 7 givenname: Ruiqin surname: Zhang fullname: Zhang, Ruiqin |
BackLink | https://doi.org/10.48550/arXiv.1310.4328$$DView paper in arXiv https://doi.org/10.1021/jp4102493$$DView published paper (Access to full text may be restricted) |
BookMark | eNotj8FLwzAYxYMoOOfuniTguTPJl2Tpccw5B4KHTTyWNPmqHVta01bdf2_rPD14PB6_3xU5D1VAQm44m0qjFLu38af8mnIYChDmjIwEAE-MFOKSTJpmxxgTeiaUghF527SxCu907psq1m1ZBZpj-40Y6Gu0oewO9KF0NualR2qDp6to6w8MSDddLKxDug6-c-hpfqQFXe7RDYfNNbko7L7ByX-OyfZxuV08Jc8vq_Vi_pxYxSFJ3Sx1noOwPbjWwkEqZWq4tVxwi6pItUx7Vs-18YrPCu0kOM5UgWBcrmFMbk-3f9JZHcuDjcdskM8G-X5wdxrUsfrssGmzXdXF0CNlghlljJQA8AtDX105 |
ContentType | Paper Journal Article |
Copyright | 2013. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. http://arxiv.org/licenses/nonexclusive-distrib/1.0 |
Copyright_xml | – notice: 2013. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. – notice: http://arxiv.org/licenses/nonexclusive-distrib/1.0 |
DBID | 8FE 8FG ABJCF ABUWG AFKRA AZQEC BENPR BGLVJ CCPQU DWQXO HCIFZ L6V M7S PIMPY PQEST PQQKQ PQUKI PRINS PTHSS GOX |
DOI | 10.48550/arxiv.1310.4328 |
DatabaseName | ProQuest SciTech Collection ProQuest Technology Collection Materials Science & Engineering Database (Proquest) ProQuest Central (Alumni) ProQuest Central ProQuest Central Essentials AUTh Library subscriptions: ProQuest Central Technology Collection ProQuest One Community College ProQuest Central Korea SciTech Premium Collection (Proquest) (PQ_SDU_P3) ProQuest Engineering Collection ProQuest Engineering Database Publicly Available Content (ProQuest) ProQuest One Academic Eastern Edition (DO NOT USE) ProQuest One Academic ProQuest One Academic UKI Edition ProQuest Central China Engineering Collection arXiv.org |
DatabaseTitle | Publicly Available Content Database Engineering Database Technology Collection ProQuest Central Essentials ProQuest One Academic Eastern Edition ProQuest Central (Alumni Edition) SciTech Premium Collection ProQuest One Community College ProQuest Technology Collection ProQuest SciTech Collection ProQuest Central China ProQuest Central ProQuest Engineering Collection ProQuest One Academic UKI Edition ProQuest Central Korea Materials Science & Engineering Collection ProQuest One Academic Engineering Collection |
DatabaseTitleList | Publicly Available Content Database |
Database_xml | – sequence: 1 dbid: GOX name: arXiv.org url: http://arxiv.org/find sourceTypes: Open Access Repository – sequence: 2 dbid: 8FG name: ProQuest Technology Collection url: https://search.proquest.com/technologycollection1 sourceTypes: Aggregation Database |
DeliveryMethod | fulltext_linktorsrc |
Discipline | Physics |
EISSN | 2331-8422 |
ExternalDocumentID | 1310_4328 |
Genre | Working Paper/Pre-Print |
GroupedDBID | 8FE 8FG ABJCF ABUWG AFKRA ALMA_UNASSIGNED_HOLDINGS AZQEC BENPR BGLVJ CCPQU DWQXO FRJ HCIFZ L6V M7S M~E PIMPY PQEST PQQKQ PQUKI PRINS PTHSS GOX |
ID | FETCH-LOGICAL-a513-9c79cd132a550662c3944981aa121ae5f9649267d168d517f6c43c105fe38cb63 |
IEDL.DBID | GOX |
IngestDate | Mon Jan 08 05:45:46 EST 2024 Fri Sep 13 05:05:47 EDT 2024 |
IsDoiOpenAccess | true |
IsOpenAccess | true |
IsPeerReviewed | false |
IsScholarly | false |
Language | English |
LinkModel | DirectLink |
MergedId | FETCHMERGED-LOGICAL-a513-9c79cd132a550662c3944981aa121ae5f9649267d168d517f6c43c105fe38cb63 |
OpenAccessLink | https://arxiv.org/abs/1310.4328 |
PQID | 2085884433 |
PQPubID | 2050157 |
ParticipantIDs | arxiv_primary_1310_4328 proquest_journals_2085884433 |
PublicationCentury | 2000 |
PublicationDate | 20131016 2013-10-16 |
PublicationDateYYYYMMDD | 2013-10-16 |
PublicationDate_xml | – month: 10 year: 2013 text: 20131016 day: 16 |
PublicationDecade | 2010 |
PublicationPlace | Ithaca |
PublicationPlace_xml | – name: Ithaca |
PublicationTitle | arXiv.org |
PublicationYear | 2013 |
Publisher | Cornell University Library, arXiv.org |
Publisher_xml | – name: Cornell University Library, arXiv.org |
SSID | ssj0002672553 |
Score | 1.5521662 |
SecondaryResourceType | preprint |
Snippet | The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this... The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this... |
SourceID | arxiv proquest |
SourceType | Open Access Repository Aggregation Database |
SubjectTerms | Adsorption Chemisorption Density functional theory Electrons Graphene Isomers Nanomaterials Nuclear energy Nuclear engineering Nuclear reactors Nuclear safety Organic chemistry Physics - Atomic and Molecular Clusters Physics - Chemical Physics Physics - Materials Science Surface chemistry Uranium Uranium carbide |
SummonAdditionalLinks | – databaseName: ProQuest Technology Collection dbid: 8FG link: http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV07T8MwELZKKyQ23hQK8sBqguPEcSaEoA8hgZDaim6R4wfqQFKSFsG_x-emMCCxOsqQc3z33fm--xC6NIliQsScWJuGJHKQmUiXppAESJHWKBEy4A4_PvHRNHqYxbMWGm24MNBWufGJ3lHrUkGNPAAtSfd6xFggc6gCqGVws3gnoB8F96yNmMYW6lCYiQec8cHwp9oS8sRhZ7a-p_RDvAJZfc4_riiDBQZi7B2_8scn-0Az2EWdZ7kw1R5qmWIfbfv-TFUfoJcxlKxf8a2uy8qfctx0WOGpizbz1Ru-d-au8rk2WBYaD2EQtfNjeLyqrFQGg0aHMhrnX9jifiN-Ux-iyaA_uRuRRhOByJgykqokVdplkNJ9AuehAl5rKqiUNKTSxDblMAEw0ZQLHdPEchUx5TCUNUyonLMj1C7KwpwgLCIXvPPcpR-GR5o5aKABvujUcCPFddJFx94g2WI99iIDU2Vgqi7qbUyUNX98nf3uz-n_j8_QTgiSEtAVwnuovaxW5twF9mV-4ffsG2T7oQ0 priority: 102 providerName: ProQuest |
Title | Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons |
URI | https://www.proquest.com/docview/2085884433/abstract/ https://arxiv.org/abs/1310.4328 |
hasFullText | 1 |
inHoldings | 1 |
isFullTextHit | |
isPrint | |
link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwdV09T8MwED21ZWFBIL4pxQNrgNiJ44wF0lZILYi2olvk-AN1oEVJi2Dht3NOUhbEkiFyhrxL_N4ld-8ALk2kmBAh96yNqRegZPYkpile5JoirVGCMtc7PBzxwTR4mIWzBlxsemFk_jn_qPyBs-LaR_FxFTAqmtCk1FVs9R9n1c_G0omrXv67DBVmeebPxlqyRW8XdmqZR7pVXPagYRb78DJ2351fSVcXy7x8VUldJkWmSBnz9Ru5R8zybK4NwQyf9J2bNG5GZLzOrVSGuEEbymiSfRFLknqCTXEAk14yuRt49WADT4Y-82IVxUpjGijxFjinyjWnxsKX0qe-NKGNubPxi7TPhQ79yHIVMIVCyBomVMbZIbQWy4U5BiICZOAswxzC8EAz5HftNIiODTdS3EQncFQCkr5X3hWpgyp1UJ1AewNRWj-2ReoGdmKMAsZO_73wDLapGwnhqjp4G1qrfG3OkZhXWQeaotfvwNZtMnp67pTBwuPwO_kBVUqP6A |
link.rule.ids | 228,230,786,790,891,12792,21416,27958,33408,33779,43635,43840 |
linkProvider | Cornell University |
linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV07T8MwELagFYKNN4UCHlhNSZw4zoR4tBRoq4q2gi1y_EAdSEvSIvj3-FIXBiRWRxnyOb777nx3H0JnOpKU85ARY2KfBJYyE2HDFBJBU6TRkvsUeoe7PdYeBQ8v4YtLuBWurHJpE0tDrSYScuQN0JK0rweUXk7fCahGwe2qk9BYRdWA2lClgqrXzV7_6SfL4rPIcma6uJ8sh3c1RP45_jj3KCxQEGGvlit_bHHpYFqbqNoXU51voRWdbaO1si5TFjvoeQCp6ld8pYpJXp5u7Cqr8Mh6mfH8Dd9amPN0rDQWmcJ3MIDa2i88mOdGSI1Bm0NqhdMvbHDTid4Uu2jYag5v2sRpIRARepTEMoqlspGjsJ_AmC-hnzXmnhCe7wkdmpjB5L9IeYyr0IsMkwGVljsZTblMGd1DlWyS6QOEeWCddprasEOzQFFLCRTQFhVrpgW_iGpovwQkmS7GXSQAVQJQ1VB9CVHi_vQi-d2Xw_8fn6L19rDbSTr3vccjtOGDrARUhrA6qszyuT62zn2Wnrgd_Aawl6Gh |
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=Strong+Adsorption+between+Uranium+Dicarbide+and+Graphene+Surface+Induced+by+f+Electrons&rft.jtitle=arXiv.org&rft.au=Han%2C+Jie&rft.au=Dai%2C+Xing&rft.au=Cheng%2C+Cheng&rft.au=Minsi+Xin&rft.date=2013-10-16&rft.pub=Cornell+University+Library%2C+arXiv.org&rft.eissn=2331-8422&rft_id=info:doi/10.48550%2Farxiv.1310.4328 |