A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H2 Environments

被引：0
|
作者：
Oberhoffer, S. [1 ]
Iskandarov, A. [2 ,3 ]
Umeno, Y. [1 ,2 ]
机构：
[1] Univ Tokyo, Inst Ind Sci, Tokyo 1538505, Japan
[2] Japan Sci & Technol Agcy, CREST, Tokyo 1020076, Japan
[3] Tokyo Inst Technol, Yokohama, Kanagawa 2268503, Japan
来源：
SOLID OXIDE FUEL CELLS 15 (SOFC-XV) | 2017年 / 78卷 / 01期
关键词：
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; OXIDE REDUCTION; INITIO; METALS;
D O I：
10.1149/07801.2765ecst
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
We developed a reactive force field (ReaxFF) for nickel/oxygen interactions, which was specifically tailored toward molecular dynamics (MD) simulations of NiO reduction in H-2 environments. The developed force field demonstrated significantly improved temperature stability compared to our previous nickel/oxygen formulations and allowed us to better predict the reduction kinetics of nano-scale NiO crystals.
引用
收藏
页码：2765 / 2771
页数：7
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