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 - Zhu, Wenbo; Gong, Hao; Han, You; Zhang, Minhua; van Duin, Adri C. T. (Journal of physical chemistry. C, 2020)
Keywords: algorithms; catalytic activity; Chemistry; combustion; cupric oxide; glucose; Materials Science; molecular dynamics; oxidants; Science & Technology - Other Topics