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	甲醇在过渡金属上反应机理的BOC-MP法研究; BOC-MP Study on the Mechanism of Reactions of Methanol on Transition Metals
	黑美军 ; 陈鸿博 ; 林贻基 ; 洪琦 ; 林银钟 ; 易军 ; 廖代伟 ; 蔡启瑞
	1998
关键词	键级守恒 甲醇分解与氧化 过渡金属 Bond Order Conservarion\ Decomposition and oxidation of methanol\ Transition metals
英文摘要	运用键级守恒莫尔势函数法（bOC-MP）对CH3OH在过渡金属Ag（110）、Cu（111）、Pd（111）、nI（111）、PT（111）面上的解离和临氧条件正气反应机理进行了探讨。结果表明CH3OH在清洁过渡金属表面可能发生C-O键或C-H键的断裂，生成CHX（X＝2，3）物种。在临氧条件下，CH3OH直接氧化生成HCOH。; The mechanism of dissociation of methanol and its reactions with oxygen on transition metal surFaces,Ag(111),Cu(111),Pd(111),Ni(111)and Pt(111),are analyzed by the Bond-Order-Conservation-Morse-Potential(BOC-MP)approach.It is shown that the cleavage of the C-O bond or C-H bond of methanol may takes place,resulting the Formation of the CH x(x=2,3)species.However,in the presence of oxygen,the methanol is directly oxidized to Formaldehyde.The calculation values of activation barrier by BOC-MP approach are in good agreement with the experimental values.The results showed that the HCOH is very easy oxidized into CO or CO_2 on the surFace of Ni,Pd,Pt,Cu and Ag.So,the very small amount of oxygen must be controlled For the system oxidizing mathanol to Formaldehyde by transition metal catalysts.The easy order is Ni>Pd>Pt>Cu>Ag For dissociation of mathanol over transition metal catalysts.However,in very low oxygen content,the carbon deposition is more easy on Ni,Pd and Pt than Cu adn Ag surFace.TherFore,The Cu and Ag rather than Ni,Pd and Pt are used in the commercial catalysts For the oxidation of mathanol to Formaldehyde.; 国家自然科学基金;国家教委留学回国人员科研资助
语种	zh_CN
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/107509]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	黑美军,陈鸿博,林贻基,等. 甲醇在过渡金属上反应机理的BOC-MP法研究, BOC-MP Study on the Mechanism of Reactions of Methanol on Transition Metals[J],1998.
APA	黑美军.,陈鸿博.,林贻基.,洪琦.,林银钟.,...&蔡启瑞.(1998).甲醇在过渡金属上反应机理的BOC-MP法研究..
MLA	黑美军,et al."甲醇在过渡金属上反应机理的BOC-MP法研究".(1998).

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