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Single‐Atom Alloys for the Electrochemical Oxygen Reduction Reaction
Author(s) -
Darby Matthew T.,
Stamatakis Michail
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000869
Subject(s) - overpotential , catalysis , selectivity , electrochemistry , density functional theory , proton exchange membrane fuel cell , dopant , transition metal , exchange current density , chemistry , atom (system on chip) , metal , platinum , oxygen , inorganic chemistry , materials science , doping , electrode , computational chemistry , organic chemistry , tafel equation , optoelectronics , computer science , embedded system
Single‐atom alloys (SAAs) consisting of isolated transition‐metal atoms doped in the surface of coinage metal hosts exhibit unique catalytic properties, harnessing the high activity of the dopant metals with the selectivity of the coinage metal hosts. Here we use density functional theory (DFT) to study SAAs comprised of Ni, Pd, Pt, Co and Rh doped into Ag and Au hosts, as candidate electrocatalysts for the oxygen reduction reaction (ORR) in proton‐exchange membrane (PEM) fuel‐cells. Our calculations reveal that the PdAu SAA exhibits a slightly lower theoretical overpotential, enhanced selectivity for 4‐e − ORR, and tolerance to CO‐poisoning compared to Pt(111). While the number of active sites of PdAu SAA is lower than that of Pt(111), the aforementioned desirable properties could bring the overall catalytic performance thereof close to that of Pt/C, indicating that the PdAu SAA could be a viable material for electrocatalytic ORR in PEM fuel‐cells.