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Calculations of Product Selectivity in Electrochemical CO2 Reduction

Calculations of Product Selectivity in Electrochemical CO2 Reduction

Title: Calculations of Product Selectivity in Electrochemical CO2 Reduction
Author: Hussain, Javed   orcid.org/0000-0003-4127-7447
Jónsson, Hannes
Skulason, Egill   orcid.org/0000-0002-0724-680X
Date: 2018-04-23
Language: English
Scope: 5240-5249
University/Institute: Háskóli Íslands (HÍ)
University of Iceland (UI)
School: School of Engineering and Natural Sciences (UI)
Verkfræði- og náttúruvísindasvið (HÍ)
Department: Faculty of Physical Sciences (UI)
Raunvísindadeild (HÍ)
Series: ACS Catalysis;8(6)
ISSN: 2155-5435
DOI: 10.1021/acscatal.7b03308
Subject: density functional theory calculations; electrocatalysis; electrochemical CO2 reduction reaction; reaction mechanism; selectivity; Koltvíoxíð; Raffræði; Vetni
URI: https://hdl.handle.net/20.500.11815/1478

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Hussain, J., Jónsson, H., & Skúlason, E. (2018). Calculations of Product Selectivity in Electrochemical CO2 Reduction. ACS Catalysis, 8(6), 5240-5249. doi:10.1021/acscatal.7b03308


CO2 can be reduced electrochemically to form valuable chemicals such as hydrocarbons and alcohols using copper electrodes, whereas the other metal electrodes tested so far mainly form CO or formate, or only the side product, H2. Accurate modeling of electrochemical reaction rates including the complex environment of an electrical double layer in the presence of an applied electrical potential is challenging. We show here that calculated rates, obtained using a combination of density functional and rate theory, are in close agreement with available experimental data on the formation of the various products on several metal electrodes and over a range in applied potential, thus demonstrating the applicability of the theoretical methodology. The results explain why copper electrodes give a significant yield of hydrocarbons and alcohols, and why methane, ethylene, and ethanol are formed in electroreduction rather than methanol, which is the main product when H2 gas reacts with CO2 on copper catalyst. The insight obtained from the calculations is used to develop criteria for identifying new and improved catalysts for electrochemical CO2 reduction.


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