雷亚克夫
钒
氧化钒
分子动力学
力场(虚构)
催化作用
氧化物
脱氢
化学
锐钛矿
二面角
化学物理
计算化学
物理化学
材料科学
无机化学
分子
氢键
有机化学
光催化
原子间势
人工智能
计算机科学
作者
Kimberly Chenoweth,Adri C. T. van Duin,Petter Persson,Mu‐Jeng Cheng,Jonas Oxgaard,William A. Goddard
摘要
We have developed a new ReaxFF reactive force field to describe accurately reactions of hydrocarbons with vanadium oxide catalysts. The ReaxFF force field parameters have been fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems. We find that ReaxFF reproduces accurately the QM training set for structures and energetics of small clusters. Most important is that ReaxFF describes accurately the energetics for various oxidation states of the condensed phases, including V2O5, VO2, and V2O3 in addition to metallic V (V0). To demonstrate the capability of the ReaxFF force field for describing catalytic processes involving vanadium oxides, we performed molecular dynamics (MD) simulation for reactions of a gas of methanol exposed to the (001) surface of V2O5. We find that formaldehyde is the major product, in agreement with experiment. These studies find that water desorption from surface VIII sites is facilitated by interlayer bonding.
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