吸附
过渡金属
双金属片
吸热过程
催化作用
氢
化学物理
材料科学
背景(考古学)
无机化学
化学
密度泛函理论
化学工程
物理化学
计算化学
金属
冶金
生物化学
有机化学
工程类
古生物学
生物
作者
John R. Kitchin,Jens K. Nørskov,Mark A. Barteau,J. G. Chen
摘要
The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surface d-band was broadened and lowered in energy by interactions with the subsurface 3d metals, resulting in weaker dissociative adsorption energies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorption energy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated to be endothermic. The surfaces investigated in this study had no lateral strain in them, demonstrating that strain is not a necessary factor in the modification of bimetallic surface properties. The implications of these findings are discussed in the context of catalyst design, particularly for fuel cell electrocatalysts.
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