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
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
复制标题
铜金属和氧化铜表面 C/H/O 分子催化转化反应力场的开发及其在 Cu/CuO 基化学链中的应用
DOI：
--
复制
发表时间：
2020
影响因子：
3.7
通讯作者：
A. V. van Duin
中科院分区：
文献类型：
--
作者：
Wenbo Zhu;Hao Gong;You Han;Minhua Zhang;A. V. van Duin
针对铜-金属表面催化体系，建立了完全交互作用的铜/碳/氢/氧反应力场模型(ReaxFF)，该模型包括三个步骤：(1)通过扩展训练对铜力场进行再优化.
A fully interactive Cu/C/H/O reactive force field (ReaxFF) was developed for the Cu-metal surface catalysis system following three steps: (1) Re-optimization of the Cu force field by extended train...
影响因子：
2.9
作者：
van Duin, Adri C. T.;Bryantsev, Vyacheslav S.;Diallo, Mamadou S.;Goddard, William A.;Rahaman, Obaidur;Doren, Douglas J.;Raymand, David;Hermansson, Kersti
通讯作者：
Hermansson, Kersti