期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 84, 期 -, 页码 166-173出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2018.07.002
关键词
Hydrogen peroxide; Hexagonal boron nitride; Decomposition mechanism; Oxidative activity; Density functional theory
类别
资金
- National Natural Science Foundation of China [21606113, 21506080, 21506083]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
- high performance computing platform of Jiangsu University
Hydrogen peroxide (H2O2) decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer (h-BN) have been explored by density functional theory (DFT) at M06-2X/6-311 + G (d,p) level. A cluster model which contains seven rings has been constructed to simulate the h-BN surface. It is found that 7 possible species will be generated after the decomposition of H2O2. Among them, 2H*+O-2* and 2H*+2O* are relatively unstable while other species, such as HOO*+H*, HO*+HO*, H*+HO+O*, H2O*+O* are relatively stable and may exist in the current system. In addition, 4 decomposition pathways have been explored. Results show that the H2O2* will first undergo an O-H bond break (HOO*+H*), then the HO-O bond decomposes into H*+HO*+O* (Pathway (b)). By considering the concentration and activation energy together, the H2O*+O* is proposed to be the most possible active species for oxidative desulfurization due to the relative higher concentration and lower activation energy. (C) 2018 Elsevier Inc. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据