Ram, Swetarekha Choi, Gwan Hyun Lee, Albert S. Lee, Seung-Cheol Bhattacharjee, Satadeep 2024-01-19T09:04:32Z 2024-01-19T09:04:32Z 2023-07-20 2023-07 1932-7447 https://pubs.kist.re.kr/handle/201004/113527 Toenable efficient energy conversion and storage, the developmentof effective electrocatalysts for the oxygen evolution reaction (OER)is crucial. Single-atom catalysts (SACs) with 100% active sites forthe OER are highly promising in this regard. In this study, we investigatedthe OER activities of Co single atoms (Co-SA) adsorbed onmetallic MXenes, including Ti3C2O2 and Mo2CO2, both in their stoichiometric formand with oxygen vacancies (O-v), using spin-polarized first-principles-basedcalculations. The rate-determining step in each case was found tobe the conversion of *O from *OH. Our calculations showed that thepresence of oxygen vacancies decreased the OER activity in Co-SA@Ti3C2O2-& delta;,resulting in a higher overpotential, while it increased the OER activityin Co-SA@Mo2CO2. We explain such resultsusing insights from the density of states, charge density variation,and bonding analysis via crystal orbital Hamilton population. We alsoshow that the hybridization between the d-states of the Co-SA and the transition metal sites of the catalyst-bed (Ti/Mo) playsa decisive role. English American Chemical Society Unraveling the Influence of Oxygen Vacancies on the OER Performance of Co Single-Atom Catalysts Adsorbed on MXenes Article 10.1021/acs.jpcc.3c02433 1 The Journal of Physical Chemistry C, v.127, no.26, pp.12576 - 12585 The Journal of Physical Chemistry C 127 26 12576 12585 N scie scopus 001018221100001 2-s2.0-85164451356 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science Article MONOLAYER MXENE WATER OXIDATION REDUCTION CARBIDE ELECTROLYSIS NANOSHEETS CAPACITY STORAGE CARBON