ABSTRACT Many computational studies have been performed to examine the mechanism of methanol oxidation at various surfaces. In this work, the methanol decomposition mechanism on B11N11 and B14N14 nano-cages in gas and solvent phases by the DFT-D method has been performed. A complete evaluation of methanol decomposition was performed from five possible pathways, and kinetic and thermodynamic properties were investigated. Our calculations show that the initial scission of the O‒H bond in methanol decomposition, is the lowest energy barrier and the highest rate constant, and reaction proceeds via CH3OH → CH3O → CH2O → CHO→ CO. In general, Methanol oxidation is investigated on the B11N11 surface is more desirable. Remarkable differences in kinetic and thermodynamic result on methanol decomposition in B11N11 and B14N14 nano-cages indicate that the dehydrogenation of methanol might be structure-sensitive.

中文翻译：

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B11N11和B14N14纳米笼催化甲醇活化的理论研究

摘要 已经进行了许多计算研究来检查甲醇在不同表面的氧化机制。在这项工作中，通过 DFT-D 方法对 B11N11 和 B14N14 纳米笼在气相和溶剂相中的甲醇分解机理进行了研究。从五种可能的途径对甲醇分解进行了完整评估，并研究了动力学和热力学性质。我们的计算表明，甲醇分解中 O-H 键的初始断裂是最低能垒和最高速率常数，反应通过 CH3OH → CH3O → CH2O → CHO → CO 进行。 一般来说，甲醇氧化研究在B11N11 表面更理想。