Development of a Reactive Force Field for Simulations on the Catalytic Conversion of C/H/O Molecules on Cu-Metal and Cu-Oxide Surfaces and Application to Cu/CuO-Based Chemical Looping-Reference-Cited by-同舟云学术

Development of a Reactive Force Field for Simulations on the Catalytic Conversion of C/H/O Molecules on Cu-Metal and Cu-Oxide Surfaces and Application to Cu/CuO-Based Chemical Looping

Published:2020-05-07 Issue:23 Volume:124 Page:12512-12520
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Zhu Wenbo¹^ORCID,Gong Hao²³,Han You⁴³,Zhang Minhua²³^ORCID,van Duin Adri C. T.¹^ORCID

Affiliation:

1. Department of Mechanical Engineering, Penn State University, University Park, Pennsylvania 16802, United States

2. Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin 300072, P R China

3. Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, PR China

4. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300350, P.R. China

Funder

U.S. Department of Energy

National Natural Science Foundation of China

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.0c02573

Reference27 articles.

1. Council, N. R. Catalysis Looks to the Future; The National Academies Press: Washington, DC, 1992; p 96.

2. Handbook of Heterogeneous Catalysis

3. ReaxFF: A Reactive Force Field for Hydrocarbons

4. The ReaxFF reactive force-field: development, applications and future directions

5. ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions

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