Journal
APPLIED SURFACE SCIENCE
Volume 646, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2023.158909
Keywords
Surface stress; Descriptor; Pd(111); Density functional theory
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This study demonstrates a methodology to describe the catalytic activity of hydrogen peroxide on the metal doped surface of Pd(1 1 1) by constructing a structural descriptor. The descriptor enables the discrimination of catalyst performance, providing novel insights for the screening of high-performance surface alloy catalysts and the development of catalyst descriptor studies.
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(1 1 1) 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.
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