Authors
Yu Katayama, Francesco Nattino, Livia Giordano, Jonathan Hwang, Reshma R Rao, Oliviero Andreussi, Nicola Marzari, Yang Shao-Horn
Publication date
2018/12/19
Journal
The Journal of Physical Chemistry C
Volume
123
Issue
10
Pages
5951-5963
Publisher
American Chemical Society
Description
The CO2 electroreduction reaction (CO2RR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although polycrystalline Cu surfaces have long been known to be unique in their capabilities of catalyzing the conversion of CO2 to higher-order C1 and C2 fuels, such as hydrocarbons (CH4, C2H4, etc.) and alcohols (CH3OH, C2H5OH), product selectivity remains a challenge. Rational design of more selective catalysts would greatly benefit from a mechanistic understanding of the complex, multiproton, and multielectron conversion of CO2. In this study, we select three metal catalysts (Pt, Au, Cu) and apply in situ surface enhanced infrared absorption spectroscopy (SEIRAS) and ambient-pressure X-ray photoelectron spectroscopy (APXPS), coupled to density-functional theory (DFT) calculations, to …
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