Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis-Reference-Cited by-同舟云学术

Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis

Published:2018-04-11 Issue:7 Volume:8 Page:5816-5826
ISSN:2155-5435
Container-title:ACS Catalysis
language:en
Short-container-title:ACS Catal.

Author:

Chen Zheng¹,Wang He¹,Su Neil Qiang¹,Duan Sai¹,Shen Tonghao¹,Xu Xin¹^ORCID

Affiliation:

1. Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai, Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai 200433, People’s Republic of China

Funder

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Catalysis,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acscatal.8b00943

Reference68 articles.

1. DFT studies for cleavage of C$z.sbnd;C and C$z.sbnd;O bonds in surface species derived from ethanol on Pt(111)

2. First-Principles Atomistic Thermodynamics for Oxidation Catalysis: Surface Phase Diagrams and Catalytically Interesting Regions