Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential

Stenlid, Joakim Halldin; Abild-Pedersen, Frank

doi:10.1021/acs.jpcc.3c08512

Title: Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential

Journal Article · 12 March 2024 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.3c08512 · OSTI ID:2447430

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SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Stanford University, CA (United States); SLAC
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

This work examines the prospects of using the electrostatic potential, V(r), as a descriptor in heterogeneous catalysis. In particular, the subatomic spatial resolution of the property allows for analysis of both directionality and confinement effects in surface adsorption. This feature of V(r) is used to identify adsorption sites, orientations, and energetics for metal surfaces, particles, and nanoclusters upon interactions with catalytically relevant intermediates. The use of V(r) in assessing the 3D nature of catalytic sites in low-temperature and electrocatalysis is highlighted, and future directions in catalysis design are discussed. Ultimately, we provide a critical analysis of the use of V(r) in the predictions of local adsorption susceptibilities, and we address its limitations. The link between V(r) and other established descriptors in catalysis are motivated via physical relations and theoretical derivations; close ties are established between V(r) and the d-band center (ε_d), as well as the surface site stability (BE_M). In conclusion, by comparing the performance of V(r) evaluated on isodensity contours, i.e., the surface electrostatic potential, to that of V(r) evaluated at the nucleus of an atom, we investigate the application space for a directional and an atom-localized version of the V(r) descriptor for catalyst design.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); Knut and Alice Wallenberg Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231

OSTI ID:: 2447430

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 11 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Adsorption
Electrostatic potential
Energy
Metals
Nanoclusters

Title: Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential

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