Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu] 2+ motif relevant for Ni, Co, Fe, Ag, and Au?
Arvidsson, Adam A., Zhdanov, Vladimir P., Carlsson, Per-Anders, Grönbeck, Henrik, Hellman, Anders
Published in Catalysis science & technology (2017)
Published in Catalysis science & technology (2017)
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Journal Article
First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo6S8 clusters: activity/selectivity of different promoters
Arvidsson, Adam A, Taifan, William, Hellman, Anders, Baltrusaitis, Jonas
Published in Catalysis science & technology (2019)
Published in Catalysis science & technology (2019)
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Journal Article
Methanol Desorption from Cu-ZSM‑5 Studied by In Situ Infrared Spectroscopy and First-Principles Calculations
Wang, Xueting, Arvidsson, Adam A, Cichocka, Magdalena O, Zou, Xiaodong, Martin, Natalia M, Nilsson, Johan, Carlson, Stefan, Gustafson, Johan, Skoglundh, Magnus, Hellman, Anders, Carlsson, Per-Anders
Published in Journal of physical chemistry. C (14.12.2017)
Published in Journal of physical chemistry. C (14.12.2017)
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Discovery of Oxygen Carriers by Mining a First-Principle Database
Brorsson, Joakim, Rehnberg, Viktor, Arvidsson, Adam A., Leion, Henrik, Mattisson, Tobias, Hellman, Anders
Published in Journal of physical chemistry. C (25.05.2023)
Published in Journal of physical chemistry. C (25.05.2023)
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Journal Article
First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on MoS clusters: activity/selectivity of different promoters
Arvidsson, Adam A, Taifan, William, Hellman, Anders, Baltrusaitis, Jonas
Published in Catalysis science & technology (27.08.2019)
Published in Catalysis science & technology (27.08.2019)
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Journal Article
First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo 6 S 8 clusters: activity/selectivity of different promoters
Arvidsson, Adam A., Taifan, William, Hellman, Anders, Baltrusaitis, Jonas
Published in Catalysis science & technology (27.08.2019)
Published in Catalysis science & technology (27.08.2019)
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Journal Article
CH4 and H2S reforming to CH3SH and H2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic studyElectronic supplementary information (ESI) available: Calculated geometries of Mo6S8, Ni- and K-Mo6S8 are provided in Fig. S1 through S3. Gibbs free energy landscapes for the bare, K- and Ni-promoted Mo6S8 clusters as evaluated at 1200 K are provided in Fig. S4. The coverage of various reaction intermediates on the bare (grey), K-promoted (purple) and Ni-promoted (green) Mo6S8
Taifan, William, Arvidsson, Adam A, Nelson, Eric, Hellman, Anders, Baltrusaitis, Jonas
Year of Publication 14.08.2017
Year of Publication 14.08.2017
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