Two-Dimensional Transition Metal-Hexaaminobenzene Monolayer Single-Atom Catalyst for Electrocatalytic Carbon Dioxide Reduction.

ABSTRACT: Electrocatalytic reduction of CO₂ to valuable fuels and chemicals can not only alleviate the energy crisis but also improve the atmospheric environment. The key is to develop electrocatalysts that are extremely stable, efficient, selective, and reasonably priced. In this study, spin-polarized density function theory (DFT) calculations were used to comprehensively examine the catalytic efficacy of transition metal-hexaaminobenzene (TM-HAB) monolayers as single-atom catalysts for the electroreduction of CO₂. In the modified two-dimensional TM-HAB monolayer, our findings demonstrate that the binding of individual metal atoms to HAB can be strong enough for the atoms to be evenly disseminated and immobilized. In light of the conflicting hydrogen evolution processes, TM-HA

SUBMITTER: Zeng X 

PROVIDER: S-EPMC9693506 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature