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Spatially Resolved Quantification of the Surface Reactivity of Solid Catalysts
Author(s) -
Huang Bing,
Xiao Li,
Lu Juntao,
Zhuang Lin
Publication year - 2016
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201601824
Subject(s) - reactivity (psychology) , catalysis , chemistry , chemical physics , fermi level , density functional theory , characterization (materials science) , anisotropy , surface (topology) , computational chemistry , materials science , nanotechnology , physics , geometry , quantum mechanics , organic chemistry , mathematics , medicine , alternative medicine , pathology , electron
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 ( S F ), which turns out to be an accurate descriptor of the surface reactivity. The spatial image of S F maps the reactive domain of a heterogeneous surface and even portrays morphological details of the reactive sites. S F analyses reveal that the reactive zones on a Pt 3 Y(111) surface are the platinum sites rather than the seemingly active yttrium sites, and the reactivity of the S‐dimer edge of MoS 2 is spatially anisotropic. Our finding is of fundamental and technological significance to heterogeneous catalysis and industrial processes demanding rational design of solid catalysts.