How to Boost the Activity of the Monolayer Pt Supported on TiC Catalysts for Oxygen Reduction Reaction: A Density Functional Theory Study

Abstract

Developing the optimized electrocatalysts with high Pt utilization as well as the outstanding performance for the oxygen reduction reaction (ORR) has raised great attention. Herein, the effects of the interlayer ZrC, HfC, or TiN and the multilayer Pt shell on the adsorption ability and the catalytic activity of the TiC@Pt core-shell structures are systemically investigated by density functional theory (DFT) calculations. For the sandwich structures, the presence of TiN significantly enhances the adsorption ability of the Pt shell, leading to the deterioration of the activity whilst the negligible influence of the ZrC and HfC insertion results the comparable performance with respect to TiC@Pt1ML. In addition, increasing the thickness of the Pt shell reduces the oxyphilic capacity and then mitigates the OH poisoning. From the free energy plots, the superior activity of TiC@Pt2ML is identified in comparison with 1ML and 3ML Pt shell. Herein, the improved activity with its high Pt atomic utilization makes the potential TiC@Pt2ML electrocatalyst for the future fuel cells.

NiFe nanoparticles supported on N-doped graphene hollow spheres entangled with self-grown N-doped carbon nanotubes for liquid electrolyte/flexible all-solid-state rechargeable zinc–air batteries

“…[12][13][14] Therefore, it is highly necessary to explore efficient electrochemical catalysts with high ORR and OER activity for the development of ZABs. Currently, noble metal electrocatalysts, 15 such as Pt- 16,17 and RuO 2 /IrO 2 -based 18,19 materials, exhibit high electrochemical performance for the ORR and OER, respectively. However, their high cost coupled with limited reserves and unsatisfactory stability make them unattractive.…”

Crystal Facet Engineering of Single‐Crystalline TiC Nanocubes for Improved Hydrogen Evolution Reaction

“…[ 3 ] Those significant discoveries have greatly boosted the development of high‐performance catalysts with specific active crystal planes. [ 4 ] Theoretically, single‐crystalline TiC catalysts with cubic morphology, that is, specifically exposed {100} facets, exhibit high tendency of catalytic properties in electrochemical oxygen reduction reactions, [ 5 ] hydrogen evolution reaction (HER), [ 6 ] and Li–air batteries, [ 7 ] owing to the selective sorption properties and special energy band structure of the {100} facets. [ 8 ] Although critical interactions between TiC {100} facets and metals (Au, Ni, etc.)…”