Large Impact of Approximate Exchange-Correlation Functionals on Modeling the Water Gas Shift Reaction on Copper-Reference-Cited by-同舟云学术

Large Impact of Approximate Exchange-Correlation Functionals on Modeling the Water Gas Shift Reaction on Copper

Published:2020-09-18 Issue:41 Volume:124 Page:22506-22520
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Tameh Maliheh Shaban¹,Huang Chen²^ORCID

Affiliation:

1. Department of Scientific Computing, Florida State University, Tallahassee, Florida 32306, United States

2. Department of Scientific Computing, National High Magnetic Field Laboratory, and Materials Science and Engineering Program, Florida State University, Tallahassee, Florida 32306, United States

Funder

Division of Chemistry

Florida State University

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.0c06686

Reference106 articles.

1. The Water-Gas Shift Reaction

2. Water-gas shift reaction: finding the mechanistic boundary

3. Water Gas Shift Catalysis

4. A Review of the Water Gas Shift Reaction Kinetics

5. A surface science investigation of the water-gas shift reaction on Cu(111)

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Structural behavior and electrical transport properties of Mg2Ge under high pressure;Materials Today Communications;2024-06

2. Pressure-induced phase transition and electronic properties of CdPX3 (X = S and Se) by first-principles calculation;Journal of Materials Science;2023-11

3. First-principles study of electronic structure and metallization of Mg2Pb under high pressure;Physica B: Condensed Matter;2023-10

4. Weakening the Metal-Support Interactions of M/CeO2 (M = Co, Fe, Ni) Using a NH3-Treated CeO2 Support for an Enhanced Water-Gas Shift Reaction;ACS CATAL;2022

5. Weakening the Metal–Support Interactions of M/CeO₂ (M = Co, Fe, Ni) Using a NH₃-Treated CeO₂ Support for an Enhanced Water–Gas Shift Reaction;ACS Catalysis;2022-09-19