The role of oxygenated species in the catalytic self-coupling of MeOH on O pre-covered Au(111)

Journal article

We consider the current status of our understanding of reaction mechanisms in catalysis in the light of the papers presented in this Discussion. We identify some of the challenges in both theoretical and experimental studies, which we illustrate by considering three key reactions

Authors: Réocreux, R; Fampiou, I; Stamatakis, M

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Royal Society of Chemistry
• Journal: Faraday Discussions
• Volume: 229
• Pages: 251-266
• Publication date: 2021-05-01
• DOI: 10.1039/c9fd00134d
• EISSN: 1364-5498
• ISSN: 1359-6640
• Language: English
• Keywords: Monte Carlo method; Methanol; Density functional theory; Materials science; Biomass (ecology); Kinetic Monte Carlo; Computational chemistry; Oxygenate; Chemistry; Catalysis; Coupling (piping); Organic chemistry