Establishment of descriptor for screening high-performance catalysts for hydrogen peroxide production through surface stress modulation induced by metal atom doping

Abstract

Metal atoms doped onto the catalyst surface form surface alloys, enabling the modulation of surface electronic and geometric structures, consequently exerting control over the catalytic reactions occurring on the catalyst surface. However, as the concentration and placement of metal atom doping vary, makes the activity of surface reaction centers ambiguous. Herein, we demonstrate a methodology to describe the catalytic activity of hydrogen peroxide on the metal doped surface of Pd(111) by constructing a structural descriptor. By integrating the work function, d-band center, electronegativity of elements, number of electron shells, and surface compression/extension stress resulting from metal atom doping, this descriptor enables the discrimination of catalyst performance. This work provides novel insights for the screening of high-performance surface alloy catalysts and the development of catalyst descriptor studies.