Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method : Case for Proton Diffusion on Pt(111) Surface-Reference-Cited by-同舟云学术

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Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method : Case for Proton Diffusion on Pt(111) Surface

Published:2019-08-10 Issue:8 Volume:62 Page:486-491
ISSN:2433-5835
Container-title:Vacuum and Surface Science
language:en
Short-container-title:Vac. Surf. Sci.

Author:

NAKAI Hiromi¹²³,NISHIMURA Yoshifumi²,SAKTI Aditya Wibawa³,MUDCHIMO Tanabat⁴,CHOU Chien-Pin²

Affiliation:

1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University

2. Waseda Research Institute for Science and Engineering, Waseda University

3. Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University

4. Department of Chemistry, Faculty of Science, Ubon Ratchathani University

Publisher

Surface Science Society Japan

Link

https://www.jstage.jst.go.jp/article/vss/62/8/62_20180399/_pdf

Reference53 articles.

1. 1) Y. Andoh, N. Yoshii, A. Yamada, K. Fujimoto, H. Kojima, K. Mizutani, A. Nakagawa, A. Nomoto and S. Okazaki : J. Chem. Phys. 141, 165101 (2014).

2. 2) D.E. Shaw et al. : Proceedings of the Conference on High Performance Computing, Networking, Storage and Analysis (SC09) (2009).

3. 3) G. Seifert and J.-O. Joswig : WIREs Comput. Mol. Sci. 2, 456 (2012).

4. 4) M. Elstner and G. Seifert : Philos. Trans. R. Soc., A 372, 20120483 (2014).

5. 5) M. Gaus, Q. Cui and M. Elstner : WIREs Comput. Mol. Sci. 4, 49 (2014).

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