缩放比例
过渡金属
普遍性(动力系统)
过渡状态
脱氢
纳米团簇
密度泛函理论
统计物理学
国家(计算机科学)
化学物理
化学
物理
材料科学
计算化学
热力学
凝聚态物理
纳米技术
数学
催化作用
有机化学
几何学
算法
作者
S. Wang,Vivien Petzold,Vladimir Tripković,Jesper Kleis,Jakob Geelmuyden Howalt,Egill Skúlason,Eva M. Fernández,Britt Hvolbæk,Glenn Jones,Anja Toftelund,Hanne Falsig,Mårten E. Björketun,Felix Studt,Frank Abild‐Pedersen,Jan Rossmeisl,Jens K. Nørskov,Thomas Bligaard
摘要
We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.
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