Local Isoelectronic Reactivity of Solid Surfaces

TL;DR

This paper introduces a new measure, w^N(r), for assessing local reactivity of solid surfaces, demonstrating its usefulness through hydrogen interactions on Pd(100).

Contribution

It proposes a novel local reactivity descriptor, w^N(r), that complements existing measures and is easy to compute for surface reactions.

Findings

w^N(r) effectively characterizes local surface polarizability.

w^N(r) correlates with charge transfer reactivity.

Application to Pd(100) shows practical utility.

Abstract

The quantity w^N(r) = ( 1/ k^2 T_el)[partial n(r, T_el) / partial T_el]_(v(r),N) is introduced as a convenient measure of the local isoelectronic reactivity of surfaces. It characterizes the local polarizability of the surface and it can be calculated easily. The quantity w^N(r) supplements the charge transfer reactivity measured e.g. by the local softness to which it is closely related. We demonstrate the applicability and virtues of the function w^N(r) for the example of hydrogen dissociation and adsorption on Pd(100).