催化作用
纳米团簇
氢
电负性
氢化物
化学物理
化学
纳米技术
金属
反应性(心理学)
无机化学
材料科学
有机化学
医学
病理
替代医学
作者
Victor Fung,Guoxiang Hu,Zili Wu,De‐en Jiang
标识
DOI:10.1021/acs.jpclett.0c01783
摘要
Hydrogen is ubiquitous in catalysis. It is involved in many important reactions such as water splitting, N2 reduction, CO2 reduction, and alkane activation. In this Perspective, we focus on the hydrogen atom and follow its electron as it interacts with a catalyst or behaves as part of a catalyst from a computational point of view. We present recent examples in both nanocluster and solid catalysts to elucidate the parameters governing the strength of the hydrogen–surface interactions based on site geometry and electronic structure. We further show the interesting behavior of hydride in nanometal and oxides for catalysis. The key take-home messages are: (1) the in-the-middle electronegativity and small size of hydrogen give it great versatility in interacting with active sites on nanoparticles and solid surfaces; (2) the strength of hydrogen binding to an active site on a surface is an important descriptor of the chemical and catalytic properties of the surface; (3) the energetics of the hydrogen binding is closely related to the electronic structure of the catalyst; (4) hydrides in nanoclusters and oxides and on surfaces offer unique reactivity for reduction reactions.
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