Influence of Step Defects on the H2S Splitting on Copper Surfaces from First-Principles Microkinetic Modeling

Qian-Lin Tang; Si-Rui Zhang; Yan-Ping Liang

doi:10.1021/jp304106f

Influence of Step Defects on the H2S Splitting on Copper Surfaces from First-Principles Microkinetic Modeling

The Journal of Physical Chemistry C ◽

10.1021/jp304106f ◽

2012 ◽

Vol 116 (38) ◽

pp. 20321-20331 ◽

Cited By ~ 11

Author(s):

Qian-Lin Tang ◽

Si-Rui Zhang ◽

Yan-Ping Liang

Keyword(s):

First Principles ◽

Microkinetic Modeling ◽

Copper Surfaces

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First-principles based microkinetic modeling of borohydride oxidation on a Au(111) electrode

Journal of Power Sources ◽

10.1016/j.jpowsour.2011.07.042 ◽

2011 ◽

Vol 196 (22) ◽

pp. 9228-9237 ◽

Cited By ~ 71

Author(s):

Gholamreza Rostamikia ◽

Alfonso J. Mendoza ◽

Michael A. Hickner ◽

Michael J. Janik

Keyword(s):

First Principles ◽

Microkinetic Modeling ◽

Borohydride Oxidation

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SOx Oxidation Kinetics on Pt(111) and Pd(111): First-Principles Computations Meet Microkinetic Modeling

The Journal of Physical Chemistry C ◽

10.1021/jp501538v ◽

2014 ◽

Vol 118 (13) ◽

pp. 6934-6940 ◽

Cited By ~ 9

Author(s):

H. N. Sharma ◽

V. Sharma ◽

T. Hamzehlouyan ◽

W. Epling ◽

A. B. Mhadeshwar ◽

...

Keyword(s):

First Principles ◽

Oxidation Kinetics ◽

Microkinetic Modeling

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First-Principles-Based Microkinetic Modeling of Methane Steam Reforming with Improved Description of Product Desorption

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c05745 ◽

2021 ◽

Vol 125 (34) ◽

pp. 18743-18751 ◽

Cited By ~ 1

Author(s):

Wen Zhu ◽

Bo Yang

Keyword(s):

Steam Reforming ◽

First Principles ◽

Methane Steam Reforming ◽

Microkinetic Modeling ◽

Methane Steam

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Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling

ACS Catalysis ◽

10.1021/acscatal.6b00776 ◽

2016 ◽

Vol 6 (5) ◽

pp. 3047-3055 ◽

Cited By ~ 46

Author(s):

Geun Ho Gu ◽

Charles A. Mullen ◽

Akwasi A. Boateng ◽

Dionisios G. Vlachos

Keyword(s):

First Principles ◽

Noble Metals ◽

Microkinetic Modeling ◽

Mechanism Of Dehydration

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Microkinetic modeling of the decarboxylation and decarbonylation of propanoic acid over Pd(111) model surfaces based on parameters obtained from first principles

Journal of Catalysis ◽

10.1016/j.jcat.2013.04.026 ◽

2013 ◽

Vol 305 ◽

pp. 56-66 ◽

Cited By ~ 62

Author(s):

Jianmin Lu ◽

Sina Behtash ◽

Muhammad Faheem ◽

Andreas Heyden

Keyword(s):

First Principles ◽

Propanoic Acid ◽

Microkinetic Modeling ◽

Model Surfaces

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A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges

Surface Science ◽

10.1016/j.susc.2016.06.012 ◽

2016 ◽

Vol 653 ◽

pp. 123-129 ◽

Cited By ~ 4

Author(s):

Nobuo Tajima ◽

Tomoaki Kaneko ◽

Jun Nara ◽

Takahisa Ohno

Keyword(s):

Carbon Atom ◽

First Principles ◽

Copper Surfaces ◽

Graphene Growth ◽

Cvd Graphene ◽

First Principles Study

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Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step

Journal of Catalysis ◽

10.1016/j.jcat.2014.06.001 ◽

2014 ◽

Vol 317 ◽

pp. 176-184 ◽

Cited By ~ 14

Author(s):

Renhu Ma ◽

George F. Schuette ◽

Linda J. Broadbelt

Keyword(s):

First Principles ◽

Microkinetic Modeling ◽

Rate Determining Step

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Revealing the boosting role of NO for soot combustion over CeO2(111): A first-principles microkinetic modeling

Molecular Catalysis ◽

10.1016/j.mcat.2021.111582 ◽

2021 ◽

Vol 509 ◽

pp. 111582

Author(s):

Binghu Zhang ◽

Jianfu Chen ◽

Guisheng Wu ◽

Yun Guo ◽

Haifeng Wang

Keyword(s):

First Principles ◽

Soot Combustion ◽

Microkinetic Modeling

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First-Principles Mechanistic Study on Nitrate Reduction Reactions on Copper Surfaces: Effects of Crystal Facets and pH

Journal of Catalysis ◽

10.1016/j.jcat.2021.05.022 ◽

2021 ◽

Author(s):

Yian Wang ◽

Xueping Qin ◽

Minhua Shao

Keyword(s):

First Principles ◽

Nitrate Reduction ◽

Mechanistic Study ◽

Reduction Reactions ◽

Copper Surfaces

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First-principles based microkinetic modeling of transient kinetics of CO hydrogenation on cobalt catalysts

Catalysis Today ◽

10.1016/j.cattod.2019.03.002 ◽

2020 ◽

Vol 342 ◽

pp. 131-141 ◽

Cited By ~ 5

Author(s):

Bart Zijlstra ◽

Robin J.P. Broos ◽

Wei Chen ◽

Ivo A.W. Filot ◽

Emiel J.M. Hensen

Keyword(s):

First Principles ◽

Co Hydrogenation ◽

Cobalt Catalysts ◽

Transient Kinetics ◽

Microkinetic Modeling ◽

Kinetics Of

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