Jump to main content
Jump to site search

Issue 17, 2020
Previous Article Next Article

Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces

Author affiliations

Abstract

Electrochemical CO2 reduction reaction (CO2RR) provides a promising scenario to achieve carbon renewable energy storage and alleviate energy depletion. It was found experimentally in the literature that strain over Pd surfaces can adjust the activity and selectivity of electrocatalytic CO2RR. Here, using density functional theory (DFT) calculations and the Sabatier analysis method, we investigated the electrochemical reduction of CO2 to CO at different electric potentials over Pd surfaces with lattice strains of −2%, −1%, 1% and 2%. Four types of Pd surfaces with different structures and co-ordination numbers were considered, namely Pd(111), (100), (110) and (211). We obtained the differential adsorption energy of key intermediates in CO2RR, i.e. COOH and CO, with DFT as a function of CO coverage on these Pd surfaces. Further analysis showed that the adsorption energy at high coverage might be correlated with the Coulomb interaction energy between surface species. With the adsorbate–adsorbate interactions included in the analyses, we found that the strained Pd(111) surface shows the highest CO2RR activity among the four surfaces considered, which is consistent with previous experimental observations. These results highlight the significance of surface strain effects on the reactivity of CO2RR and provide guidance for practical catalyst development.

Graphical abstract: Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces

Back to tab navigation

Supplementary files

Article information


Submitted
24 Feb 2020
Accepted
14 Apr 2020
First published
14 Apr 2020

Phys. Chem. Chem. Phys., 2020,22, 9600-9606
Article type
Paper

Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces

H. Liu, J. Liu and B. Yang, Phys. Chem. Chem. Phys., 2020, 22, 9600
DOI: 10.1039/D0CP01042A

Social activity

Search articles by author

Spotlight

Advertisements