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Theoretical Study on Low Temperature Kinetics of Reaction Between Methanol and OH

Theoretical Study on Low Temperature Kinetics of Reaction Be...

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第十三届全国量子化学会议

作者： Lu Gao Jingjing Zheng Donald G.Truhlar Xuefei Xu Center for Combustion Energy Tsinghua University

Under the assumption that the system is in the low-pressure plateau region, the rate constants and branching ratios of hydrogen abstraction reaction of methanol by OH radical in a wide temperature range of 30-2000 K have been calculated by using multistructural variational transition-state theory with small-curvature tunneling approximation(MS-CVT/SCT). Coupled cluster theory and multireference method were used to carry out the benchmark calculations of the stationary points on potential energy surfaces(PESs) to select the most appropriate density functional method for direct dynamics calculations of rate constants. We found that even under the low-pressure limit assumption, i.e., the system reaches local equilibrium only by the Liouville equation, and the pre-reaction complex is not needed to be considered, we still can observe the remarkably increasing rate constants with the decreasing temperatures at low temperature region. The remarkable negative temperature dependence(NTD) of rate constants mainly results from the tunneling effect as well as the large anharmonicity of high-frequency modes in the transition states, and it is not necessary to involve the formation of a long-lived hydrogen-bonded pre-reaction complex for the NTD phenomenon as Shannol et al. suggested [Nature Chemistry, 2013, 5, 745].

关键词： negative temperature dependence low temperature kinetics methonal tunneling anharmonicity

来源： cnki会议评论

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铂氢钨青铜对甲醇的电催化氧化(英文)

铂氢钨青铜对甲醇的电催化氧化(英文)

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中国化学会第26届学术年会新能源与能源化学分会场

作者：杨红艳郭盼盼李伟善华南师范大学化学与环境学院华南师范大学化学与环境学院华南师范大学化学与环境学院

Direct methanol fuel cells （DMFCs） have been studied extensively due to their low operating temperature（＜1008C） and the fast start-up for applications such as portable and stationary power sources and electric vehicular applications. However, slow kinetics of methanol oxidation is one of problems that retard the practical application of DMFCs .Recently, semiconductive metal oxides such as WO3, MoO3, and V2O5 were considered as a potential substitute due to the strong metal-support interactions between metallic particles and oxides. Pt-MO3 showed high catalytic activity for anodic methanol oxidation. In this work Pt- HxWO3 catalyzer was prepared and used for methanol oxidation,the results showed that HxWO3 co-deposited improved catalytic activity of Pt ,that may because of two reasons,one is Pt was dispersed by HxWO3 co-deposited ,the other is the poisoned degree of Pt by intermediates in methanol oxidation weakened.

关键词： hydrogen tungsten bronze Platinum methonal electroxidation

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