吸附
缩放比例
材料科学
氢
氢分子
化学物理
金属
过渡金属
分子
物理化学
化学
催化作用
有机化学
几何学
数学
冶金
作者
Frank Abild‐Pedersen,Jeff Greeley,Felix Studt,Jan Rossmeisl,Ture R. Munter,Poul Georg Moses,Egill Skúlason,Thomas Bligaard,Jens K. Nørskov
标识
DOI:10.1103/physrevlett.99.016105
摘要
Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.
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