scholarly journals Effect of Ni Dopant on Furan Activation over Mo2C Surface: Insights from First-Principles-Based Microkinetic Modeling

2020 ◽  
Vol 124 (10) ◽  
pp. 5636-5646
Author(s):  
Mingxia Zhou ◽  
Hieu A. Doan ◽  
Larry A. Curtiss ◽  
Rajeev S. Assary
Keyword(s):  
First Principles ◽  
Microkinetic Modeling ◽  
Ni Dopant

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

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

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

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

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