Application of Computational Methods to Supported Metal–Oxide Catalysis

Abstract

Heterogeneous catalysts featuring metal particles dispersed on an oxide support play an indispensable role in numerous industrial chemical processes. The petrochemical industry relies on supported metal-oxide catalysts for processes that generate industrial chemical feedstocks by reforming the useful byproducts of fossil fuel refinement. Furthermore, many clean energy technologies rely on supported metal-oxide catalysts for the treatment of combustion exhaust and for high-temperature fuel cell applications. Examples of supported metal-oxide catalysis include: catalytic combustion, 1-12 hydrocarbon steam-reforming, 13-24 CO removal from syngas via the water-gas-shift (WGS) reaction, 25-34 CO and NO oxidation, 35-41 automotive three-way catalysis, 42-46 solid oxide fuel cell (SOFC) electrodes, 47-53 and selective hydrogenation. 54-59 The activity and RSC Catalysis Series No. 14 Computational Catalysis Edited by Aravind Asthagiri and Michael J. Janik