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

2014 ◽  
Vol 118 (13) ◽  
pp. 6934-6940 ◽  
Author(s):  
H. N. Sharma ◽  
V. Sharma ◽  
T. Hamzehlouyan ◽  
W. Epling ◽  
A. B. Mhadeshwar ◽  
...  
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Microkinetic Modeling

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

2011 ◽  
Vol 196 (22) ◽  
pp. 9228-9237 ◽  
Author(s):  
Gholamreza Rostamikia ◽  
Alfonso J. Mendoza ◽  
Michael A. Hickner ◽  
Michael J. Janik
Keyword(s):  
First Principles ◽  
Microkinetic Modeling ◽  
Borohydride Oxidation

First-principles-based multiscale modelling of heterogeneous CoO oxidation kinetics in high-temperature thermochemical energy storage

2022 ◽  
Vol 228 ◽  
pp. 107164
Author(s):  
Lei Liu ◽  
Hui Wang ◽  
Jinzhi Cai ◽  
Ningsheng Cai ◽  
Zhenshan Li
Keyword(s):  
High Temperature ◽  
Energy Storage ◽  
First Principles ◽  
Oxidation Kinetics ◽  
Multiscale Modelling

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

ACS Catalysis ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3047-3055 ◽  
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

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

2013 ◽  
Vol 305 ◽  
pp. 56-66 ◽  
Author(s):  
Jianmin Lu ◽  
Sina Behtash ◽  
Muhammad Faheem ◽  
Andreas Heyden
Keyword(s):  
First Principles ◽  
Propanoic Acid ◽  
Microkinetic Modeling ◽  
Model Surfaces

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

2012 ◽  
Vol 116 (38) ◽  
pp. 20321-20331 ◽  
Author(s):  
Qian-Lin Tang ◽  
Si-Rui Zhang ◽  
Yan-Ping Liang
Keyword(s):  
First Principles ◽  
Microkinetic Modeling ◽  
Copper Surfaces

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

2014 ◽  
Vol 317 ◽  
pp. 176-184 ◽  
Author(s):  
Renhu Ma ◽  
George F. Schuette ◽  
Linda J. Broadbelt
Keyword(s):  
First Principles ◽  
Microkinetic Modeling ◽  
Rate Determining Step

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

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

Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

2014 ◽  
Vol 4 (10) ◽  
pp. 3687-3696 ◽  
Author(s):  
Xiao Liu ◽  
Zhengzheng Chen ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Bin Shan
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Hexagonal Phase ◽  
No Oxidation ◽  
Surface Stability ◽  
First Principles Study

The surface stability of hexagonal-phase LaCoO3 has been studied and the LaO3-terminated surface is catalytically most active towards NO oxidation.

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

2020 ◽  
Vol 342 ◽  
pp. 131-141 ◽  
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
Sign in / Sign up

Export Citation Format

Share Document