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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Surface Structure Sensitivity of the Water-Gas Shift Reaction on Cu(hkl) Surfaces: A theoretical Study
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Surface Structure Sensitivity of the Water-Gas Shift Reaction on Cu(hkl) Surfaces: A theoretical Study

机译：Cu（hkl）表面水煤气变换反应的表面结构敏感性：理论研究

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摘要

The surface structure sensitivity of the water-gas shift (WGS) reaction (CO + H_2O → CO_2 + H_2) over the Cu(111), Cu(100), and Cu(110) surfaces has been studied by first-principles density functional calculations together with the UBI-QEP approach. The Cu(hkl) surfaces are simulated by the Cu_(10) and Cu_(14) cluster models. The selectivity of the WGS reaction on the well-defined single-crystal surfaces is closely associated with the differences in the dissociation energies of H_2O on the metal surfaces. The trend in the calculated dissociation energies and activation barriers follows the order Cu(110) < Cu(100) < Cu(111), suggesting that the most efficient crystal surface for catalyzing the WGS reaction is Cu(110), closely followed by the Cu(100) surface, and that the more densely packed Cu(111) surface is the least active among the Cu(hkl) surfaces studied here. The present calculations are in good agreement with experimental observations.
机译：通过第一原理密度泛函研究了水气变换（WGS）反应（CO + H_2O→CO_2 + H_2）在Cu（111），Cu（100）和Cu（110）表面上的表面结构敏感性计算，以及UBI-QEP方法。 Cu（hkl）曲面由Cu_（10）和Cu_（14）群集模型模拟。 WGS反应在明确定义的单晶表面上的选择性与H_2O在金属表面上的离解能的差异密切相关。计算的解离能和活化势垒的趋势遵循Cu（110）

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