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Title: First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functional theory, we show that water oxidation on bare TiO{sub 2} surfaces is thermodynamically more complex than previously thought. This motivates a screening for suitable co-catalysts for this half-reaction, which we carry out for Au particles down to the non-scalable size regime. We find that almost all small Au clusters studied are better suited for water photo-oxidation than an extended Au(111) surface or bare TiO{sub 2} facets.
Authors:
;  [1]
  1. Department Chemie, Technische Universit√§t M√ľnchen, Lichtenbergstr. 4, D-85747 Garching (Germany)
Publication Date:
OSTI Identifier:
22220497
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 4; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CATALYSIS; CATALYSTS; DENSITY FUNCTIONAL METHOD; ELECTRODES; OXIDATION; SURFACES; TITANIUM OXIDES; WATER