清洁及氧修饰Cu(100)表面上水煤气变换反应的能量学; Reaction Energetics for WaterGas Shift Reaction over the Clean and the Oxygenmodified Cu(100)surfaces——Studied by the Bond Order Conservation Approach* | |
Wu TH(吴廷华) ; Xia WS(夏文生) ; Wang HY(汪海有) ; Wang ZQ(王仲权) ; Zhang HB(张鸿斌) ; Wan HL(万惠霖) ; Cai QR(蔡启瑞) | |
1998 | |
关键词 | 铜表面 水煤气变换反应 反应能量学 键级守恒方法 Copper surface\ Watergas shift reaction\ Reaction energetics\ Bond order conservation approach |
英文摘要 | 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。; Clean and Oxygenmodified Cu(100) surfaces have been used to model the metallic and the partially oxidized copper surfaces respectivelyActivation energies for elementary reactions in volved in the watergas shift(WGS)reaction over Cu(100)and Cu(100)p(2×2)O surface have been calculated using bond order conservationMorse 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 CO2s by OHs rather than by Os;(iii)the dissociative adsorption of water is expected to be the ratedetermining step;(iv)WGS reaction is more favorable over the metallic copper surface than that over the partially oxidized copper surface.; 国家自然科学基金 |
语种 | zh_CN |
内容类型 | 期刊论文 |
源URL | [http://dspace.xmu.edu.cn/handle/2288/107549] ![]() |
专题 | 化学化工-已发表论文 |
推荐引用方式 GB/T 7714 | 吴廷华,夏文生,汪海有,等. 清洁及氧修饰Cu(100)表面上水煤气变换反应的能量学, Reaction Energetics for WaterGas Shift Reaction over the Clean and the Oxygenmodified Cu(100)surfaces——Studied by the Bond Order Conservation Approach*[J],1998. |
APA | 吴廷华.,夏文生.,汪海有.,王仲权.,张鸿斌.,...&蔡启瑞.(1998).清洁及氧修饰Cu(100)表面上水煤气变换反应的能量学.. |
MLA | 吴廷华,et al."清洁及氧修饰Cu(100)表面上水煤气变换反应的能量学".(1998). |
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