Lateral Adsorbate Interactions Inhibit HCOO- While Promoting CO Selectivity for CO2 Electrocatalysis on Ag

10 October 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The analysis presented in this manuscript helps bridge an important fundamental discrepancy between the existing theoretical and experimental knowledge regarding the performance of Ag catalysts for CO2 electrochemical reduction (CO2ER). The results demonstrate how the intermediate species *OCHO is formed readily en-route the HCOOpathway and plays a decisive role in determining selectivity of a predominantly CO producing catalyst such as Ag. Our theoretical and experimental approach develops a better understanding of the nature of competition as well as the complex interactions between the reaction intermediates leading to CO, HCOO and H2 during CO2ER.


Details of computational and experimental methods are present in the Supporting Information provided.



Keywords

Electrocatalysis
CO2 utilization
Density Functional Theory Calculations
Nudged Elastic Band Method
Bader Analysis
In-situ Surface Enhanced Raman Spectroscopy
Ag
Formate
Carbon Monoxide
Hydrogen
Selectivity

Supplementary materials

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Supporting Information
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