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dc.contributor.author吴廷华
dc.contributor.author夏文生
dc.contributor.author汪海有
dc.contributor.author王仲权
dc.contributor.author张鸿斌
dc.contributor.author万惠霖
dc.contributor.author蔡启瑞
dc.date.accessioned2016-05-17T02:55:54Z
dc.date.available2016-05-17T02:55:54Z
dc.date.issued1998
dc.identifier.citation化学物理学报,1998,(1):69-73
dc.identifier.issn1003-7713
dc.identifier.otherHXWL801.012
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/107549
dc.description.abstract分别以清洁及氧修饰Cu(100)表面作为金属态铜和部分氧化态铜的表面模拟,用键级守恒MOrSE势法研究了两种表面上水煤气变换(WgS)反应的能量学。计算结果表明:清洁Cu(100)表面上,WgS反应有可能同时按表面氧化还原和甲酸根两种机理进行;表面氧化还原机理中,COS主要由OHS(而不是OS)氧化为CO2S。与清洁铜表面相比,Cu(100)P(2x2)O表面上WgS反应中活化能最大的基元步骤H2OS→OHS+HS的活化能显著增加(是清洁铜表面上的两倍多)。因此,从反应能量学角度看,WgS反应在金属态铜表面上比碚分氧化态铜表面上更有利,这支持了Cu0是WgS反应的活性位的观点。
dc.description.abstractClean and Oxygenmodified Cu(100) surfaces have been used to model the metallic and the partially oxidized copper surfaces respectivelyActivation energies for elementary reactions in volved in the watergas shift(WGS)reaction over Cu(100)and Cu(100)p(2×2)O surface have been calculated using bond order conservationMorse potential approach.Judging by the activation energies, we concluded(i)WGS reaction proceeds via both surface redox and formate mechanisms;(ii)COs is mainly oxidized to CO2s by OHs rather than by Os;(iii)the dissociative adsorption of water is expected to be the ratedetermining step;(iv)WGS reaction is more favorable over the metallic copper surface than that over the partially oxidized copper surface.
dc.description.sponsorship国家自然科学基金
dc.language.isozh_CN
dc.subject铜表面
dc.subject水煤气变换反应
dc.subject反应能量学
dc.subject键级守恒方法
dc.subjectCopper surface\ Watergas shift reaction\ Reaction energetics\ Bond order conservation approach
dc.title清洁及氧修饰Cu(100)表面上水煤气变换反应的能量学
dc.title.alternativeReaction Energetics for WaterGas Shift Reaction over the Clean and the Oxygenmodified Cu(100)surfaces——Studied by the Bond Order Conservation Approach*
dc.typeArticle


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