吸附
缩放比例
脱氢
密度泛函理论
材料科学
Atom(片上系统)
氢气储存
氢
过渡状态
航程(航空)
化学物理
氢原子
金属
热力学
过渡金属
分子
原子物理学
物理化学
计算化学
物理
化学
催化作用
量子力学
有机化学
群(周期表)
几何学
数学
计算机科学
冶金
复合材料
嵌入式系统
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 ${\mathrm{CH}}_{x}$, $x=0,1,2,3$, ${\mathrm{NH}}_{x}$, $x=0,1,2$, ${\mathrm{OH}}_{x}$, $x=0,1$, and ${\mathrm{SH}}_{x}$, $x=0,1$ 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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