Ring-Opening Reactions of Methylcyclopentane over Metal Catalysts, M = Pt, Rh, Ir, and Pd: A Mechanistic Study from First-Principles Calculations

Zhi-Jian Zhao; Lyudmila V. Moskaleva; Notker Rösch

doi:10.1021/cs3005924

Ring-Opening Reactions of Methylcyclopentane over Metal Catalysts, M = Pt, Rh, Ir, and Pd: A Mechanistic Study from First-Principles Calculations

ACS Catalysis ◽

10.1021/cs3005924 ◽

2013 ◽

Vol 3 (2) ◽

pp. 196-205 ◽

Cited By ~ 27

Author(s):

Zhi-Jian Zhao ◽

Lyudmila V. Moskaleva ◽

Notker Rösch

Keyword(s):

First Principles ◽

Ring Opening ◽

Metal Catalysts ◽

Mechanistic Study ◽

First Principles Calculations ◽

Ring Opening Reactions

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Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations

Journal of Catalysis ◽

10.1016/j.jcat.2011.09.021 ◽

2012 ◽

Vol 285 (1) ◽

pp. 124-133 ◽

Cited By ~ 34

Author(s):

Zhi-Jian Zhao ◽

Lyudmila V. Moskaleva ◽

Notker Rösch

Keyword(s):

First Principles ◽

Ring Opening ◽

Mechanistic Study ◽

Pt Catalysts ◽

First Principles Calculations ◽

Ring Opening Reactions

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Mechanistic Study in Delithiations of Sulfur-Substituted Li2FeSiO4 By First-Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2013-02/8/580 ◽

2013 ◽

Keyword(s):

First Principles ◽

Mechanistic Study ◽

First Principles Calculations

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Understanding supported noble metal catalysts using first-principles calculations

The Journal of Chemical Physics ◽

10.1063/1.5126090 ◽

2019 ◽

Vol 151 (18) ◽

pp. 180902 ◽

Cited By ~ 2

Author(s):

Peter S. Rice ◽

P. Hu

Keyword(s):

Noble Metal ◽

First Principles ◽

Metal Catalysts ◽

First Principles Calculations ◽

Noble Metal Catalysts

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First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

Journal of Catalysis ◽

10.1016/j.jcat.2008.08.003 ◽

2008 ◽

Vol 259 (1) ◽

pp. 147-160 ◽

Cited By ~ 403

Author(s):

G JONES ◽

J JAKOBSEN ◽

S SHIM ◽

J KLEIS ◽

M ANDERSSON ◽

...

Keyword(s):

Transition Metal ◽

Steam Reforming ◽

First Principles ◽

Metal Catalysts ◽

Transition Metal Catalysts ◽

Methane Steam Reforming ◽

First Principles Calculations ◽

Methane Steam ◽

Insight Into

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A DFT mechanistic study of the generation of azomethine ylides from the ring-opening reactions of stabilized aziridines and follow-up 1,3-dipolar cycloaddition reactions with acetaldehyde

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.10.002 ◽

2018 ◽

Vol 1144 ◽

pp. 38-49 ◽

Cited By ~ 5

Author(s):

Shiraz Nantogma ◽

Richard Tia ◽

Evans Adei

Keyword(s):

Ring Opening ◽

Azomethine Ylides ◽

Dipolar Cycloaddition ◽

Mechanistic Study ◽

Cycloaddition Reactions ◽

Ring Opening Reactions

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Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations

ACS Omega ◽

10.1021/acsomega.6b00462 ◽

2017 ◽

Vol 2 (4) ◽

pp. 1295-1301 ◽

Cited By ~ 8

Author(s):

Ryan Lacdao Arevalo ◽

Susan Meñez Aspera ◽

Mary Clare Sison Escaño ◽

Hiroshi Nakanishi ◽

Hideaki Kasai

Keyword(s):

First Principles ◽

Mechanistic Study ◽

Methane Reforming ◽

First Principles Calculations ◽

Steam Methane Reforming ◽

Steam Methane

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Mechanism of hydrogenolysis and isomerization of oxacyloalkanes on metals, V. Selectivities of metal catalysts in ring-opening reactions of oxiranes

Reaction Kinetics and Catalysis Letters ◽

10.1007/bf02068524 ◽

1985 ◽

Vol 29 (2) ◽

pp. 339-343 ◽

Cited By ~ 6

Author(s):

F. Notheisz ◽

M. Bartók ◽

Å. G. Zsigmond

Keyword(s):

Ring Opening ◽

Metal Catalysts ◽

Ring Opening Reactions

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Tin Alloying Enhances Catalytic Selectivity of Copper Surface: A Mechanistic Study Based on First-Principles Calculations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c00204 ◽

2021 ◽

pp. 3031-3037

Author(s):

Yanyan Ding ◽

Yangyang Xu ◽

Lixin Zhang

Keyword(s):

First Principles ◽

Copper Surface ◽

Mechanistic Study ◽

First Principles Calculations ◽

Catalytic Selectivity

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Catalytic behavior of metal catalysts in high-temperature RWGS reaction: In-situ FT-IR experiments and first-principles calculations

Scientific Reports ◽

10.1038/srep41207 ◽

2017 ◽

Vol 7 (1) ◽

Cited By ~ 22

Author(s):

Sungjun Choi ◽

Byoung-In Sang ◽

Jongsup Hong ◽

Kyung Joong Yoon ◽

Ji-Won Son ◽

...

Keyword(s):

High Temperature ◽

First Principles ◽

Metal Catalysts ◽

First Principles Calculations ◽

Catalytic Behavior ◽

Rwgs Reaction ◽

Ft Ir

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CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2011.12.050 ◽

2012 ◽

Vol 525-526 ◽

pp. 87-91 ◽

Cited By ~ 22

Author(s):

Lyudmila V. Moskaleva ◽

Volkmar Zielasek ◽

Thorsten Klüner ◽

Konstantin M. Neyman ◽

Marcus Bäumer

Keyword(s):

Co Oxidation ◽

First Principles ◽

Mechanistic Study ◽

First Principles Calculations

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