title: Spatially Resolved Quantification of the Surface Reactivity of Solid Catalysts.
abstract: A new property is reported that accurately quantifies and spatially describes the chemical reactivity of solid surfaces. The core idea is to create a reactivity weight function peaking at the Fermi level, thereby determining a weighted summation of the density of states of a solid surface. When such a weight function is defined as the derivative of the Fermi-Dirac distribution function at a certain non-zero temperature, the resulting property is the finite-temperature chemical softness, termed Fermi softness (SF ), which turns out to be an accurate descriptor of the surface reactivity. The spatial image of SF maps the reactive domain of a heterogeneous surface and even portrays morphological details of the reactive sites. SF analyses reveal that the reactive zones on a Pt3 Y(111) surface are the platinum sites rather than the seemingly active yttrium sites, and the reactivity of the S-dimer edge of MoS2 is spatially anisotropic. Our finding is of fundamental and technological significance to heterogeneous catalysis and industrial processes demanding rational design of solid catalysts.
authors.affiliation: College of Chemistry and Molecular Sciences, Wuhan University, Wuhan, 430072, China.
authors.forename: Bing
authors.initials: B
authors.lastname: Huang
authors.affiliation: College of Chemistry and Molecular Sciences, Wuhan University, Wuhan, 430072, China.
authors.forename: Li
authors.initials: L
authors.lastname: Xiao
authors.affiliation: College of Chemistry and Molecular Sciences, Wuhan University, Wuhan, 430072, China.
authors.forename: Juntao
authors.initials: J
authors.lastname: Lu
authors.affiliation: College of Chemistry and Molecular Sciences, Wuhan University, Wuhan, 430072, China. lzhuang@whu.edu.cn.|Institute for Advanced Studies, Wuhan University, Wuhan, 430072, China. lzhuang@whu.edu.cn.
authors.forename: Lin
authors.initials: L
authors.lastname: Zhuang
keywords: Fermi softness; density functional calculations; density of states; heterogeneous catalysis; surface reactivity