Strain adjustment Pt-doped Ti2CO2 as an efficient bifunctional catalyst for oxygen reduction reactions and oxygen evolution reactions by first-principles calculations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Article number153149
Journal / PublicationApplied Surface Science
Online published21 Mar 2022
Publication statusPublished - 15 Jul 2022


The design and development of oxygen reduction reactions (ORR) and oxygen evolution reactions (OER) bifunctional single-atom catalysts with high stability, low cost and high activity are still a huge challenge. Here, based on the idea that strains can regulate the electronic structure of the catalyst, an efficient bifunctional ORR/OER catalyst Pt-doped Ti2CO2 (Pt-VO-Ti2CO2) under 6% strain was reported using the first-principles calculations. Specifically, the phonon dispersion, structure, and energy calculation results proved that the Pt-VO-Ti2CO2 keeps excellent stability under the strain range. Moreover, the d-band center of Pt atom in Pt-VO-Ti2CO2 moving to the Fermi level with the increasing of the strains. In particular, the Pt-VO-Ti2CO2 with solvation effects has the low overpotential of 0.41 V, 0.31 V and 0.72 V for ORR, OER and bifunctional ORR/OER under 6% strain, respectively, indicating better catalytic performance than landmark catalysts Pt (1 0 0) and RuO2. More importantly, the theoretical polarization curve of our calculation results can be more intuitively compared with the experimental results. Additionally, the Pt-VO-Ti2CO2 has a significant inhibitory effect on hydrogen evolution reaction (HER), ensuring the absolute priority of ORR and OER. Our research uncovers a highly active catalyst and guides the design and development of high-performance bifunctional catalysts.

Research Area(s)

  • d-band center, Density functional theory, Pt-VO-Ti2CO2, Tensile strain

Citation Format(s)