The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study

Journal of Catalysis ◽

10.1016/j.jcat.2009.09.016 ◽

2009 ◽

Vol 268 (2) ◽

pp. 201-208 ◽

Author(s):

Poul Georg Moses ◽

Berit Hinnemann ◽

Henrik Topsøe ◽

Jens K. Nørskov

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Corrigendum to “The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study” [J. Catal. 248 (2007) 188]

Journal of Catalysis ◽

10.1016/j.jcat.2008.09.008 ◽

2008 ◽

Vol 260 (1) ◽

pp. 202-203 ◽

Author(s):

Poul Georg Moses ◽

Berit Hinnemann ◽

Henrik Topsøe ◽

Jens K. Nørskov

Keyword(s):

Density Functional ◽

Reaction Pathway ◽

Functional Study ◽

Density Functional Study ◽

Thiophene Hydrodesulfurization ◽

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The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study

Journal of Catalysis ◽

10.1016/j.jcat.2007.02.028 ◽

2007 ◽

Vol 248 (2) ◽

pp. 188-203 ◽

Author(s):

P MOSES ◽

B HINNEMANN ◽

H TOPSOE ◽

J NORSKOV

Keyword(s):

Density Functional ◽

Reaction Pathway ◽

Functional Study ◽

Density Functional Study ◽

Thiophene Hydrodesulfurization ◽

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Insights into water–gas shift reaction mechanisms over MoS2 and Co-MoS2 catalysts: a density functional study

Reaction Kinetics Mechanisms and Catalysis ◽

10.1007/s11144-017-1146-6 ◽

2017 ◽

Vol 120 (2) ◽

pp. 833-844 ◽

Author(s):

Chunyun Zhang ◽

Bonan Liu ◽

Liang Zhao ◽

Qiuyun Zong ◽

Jinsen Gao ◽

...

Keyword(s):

Reaction Mechanisms ◽

Density Functional ◽

Water Gas Shift ◽

Functional Study ◽

Water Gas Shift Reaction ◽

Density Functional Study ◽

Mos2 Catalysts ◽

Shift Reaction ◽

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽

10.1021/acsomega.0c01199 ◽

2020 ◽

Author(s):

Salmahaminati ◽

Minori Abe ◽

Indra Purnama ◽

Jacob Yan Mulyana ◽

Masahiko Hada

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Charge Transfer

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