Spatially Resolved Quantification of the Surface Reactivity of Solid Catalysts

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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 Pt3Y(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.
Funding Information
  • National Basic Research Program (2012CB932800, 2012CB215503)
  • National Natural Science Foundation (21125312, 91545205)
  • 111 Project (111-2-10)

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