Volume 7 Issue 3
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Yu Wang, Kun Zhou. Two-dimensional metallic tantalum ditelluride with an intrinsic basal-plane activity for oxygen reduction: A microkinetic modeling study. Green Energy&Environment, 2022, 7(3): 525-532. doi: 10.1016/j.gee.2020.11.003
Citation: Yu Wang, Kun Zhou. Two-dimensional metallic tantalum ditelluride with an intrinsic basal-plane activity for oxygen reduction: A microkinetic modeling study. Green Energy&Environment, 2022, 7(3): 525-532. doi: 10.1016/j.gee.2020.11.003
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Two-dimensional metallic tantalum ditelluride with an intrinsic basal-plane activity for oxygen reduction: A microkinetic modeling study

doi: 10.1016/j.gee.2020.11.003

  • a Environmental Process Modelling Centre, Nanyang Environment and Water Research Institute, Nanyang Technological University, 1 CleanTech Loop, 637141, Singapore;

  • b School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, 639798, Singapore

Funds:

The authors acknowledge financial support from the Nanyang Environment and Water Research Institute (Core Fund), Nanyang Technological University, Singapore.

  • Received date 12 August 2020, Accepted date 11 November 2020, RevRecd date 30 October 2020, Publish date 16 November 2020,
    Abstract
  • Two-dimensional (2D) materials have exhibited great potential for replacing costly Pt for oxygen reduction reaction (ORR) because of their distinctive structural features and high pre-site activity. However, their performance is generally hindered by the limited density of active sites (e.g., at the layer edges). Although they feature a high exposure of surface sites, these sites are typically inert for ORR. Herein, through density functional theory calculations, we propose a promising ORR catalyst candidate, a 2D TaTe2 nanosheet, which has an intrinsic high basal-plane activity. Both of the thermodynamic and kinetic processes are explored, which demonstrates that the basal-plane Te sites of the TaTe2 nanosheet have great potential for facilitating ORR. Specifically, we construct a microkinetic model of ORR proceeding on TaTe2, which unveils its dynamic intermediate coverage under different electrode potentials and identifies the dominating associative pathway. The theoretical half-wave potential of TaTe2 is predicted to be 0.87 V, which exceeds those of the well-established Pt (111) and Fe-N-C single-atom catalysts computed at the same level. This study not only presents the first 2D, non-Pt ORR catalyst candidate with an intrinsic basal-plane activity but also offers a rational methodology for unveiling the mechanism/activity of ORR and other electrochemical reactions.

     

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