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Computational Research on Electronic Structure and Transport in Condensed Materials
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Oxygen Reduction Reaction Mechanisms on Al-Doped X-Graphene (X = N, P, and S) Catalysts in Acidic Medium: A Comparative DFT Study

Author(s)
Bhatt, Mahesh DattLee, GeunsikLee, Jae Sung
Issued Date
2016-11
DOI
10.1021/acs.jpcc.6b09674
URI
https://scholarworks.unist.ac.kr/handle/201301/21030
Fulltext
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b09674
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v.120, no.46, pp.26435 - 26441
Abstract
Density functional theory (DFT) is applied to study the oxygen reduction reaction (ORR) mechanisms on Al-doped X-graphene (X = N, P, and S) electrocatalyst in acidic medium in a fuel cell cathode comparatively. In order to study the catalytic properties of Al-doped X-graphene (X = N, P, and S), we calculate the adsorption properties of the ORR intermediates O2, O, OOH, OH, H2O, and H2O2. We also examine 2e and 4e pathways during the ORR process in terms of adsorption energy of each ORR step. Our calculated results reveal that each Al-doped X-graphene (X = N, P, and S) catalyst follows a 4e transfer pathway with favorable (exothermic) reaction energies. We observe that both Al-doped N-graphene and Al-doped P-graphene are energetically more favorable than Al-doped S-graphene catalysts for enhanced and stable ORR via 4e pathways in an acidic environment. Such analysis is quite useful in choosing the appropriate catalyst in applications of a polymer electrolyte fuel cell cathode.
Publisher
AMER CHEMICAL SOC
ISSN
1932-7447
Keyword
METAL-FREE ELECTROCATALYSTSDENSITY-FUNCTIONAL THEORYFUEL-CELL APPLICATIONSEFFICIENT ELECTROCATALYSTSMONOLAYER GRAPHENETRANSITION-METALSNITROGENGRAPHITEPHOSPHORUSSITES

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