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Quantum Mechanical Screening of 2D MBenes for the Electroreduction of CO2 to C1 Hydrocarbon Fuels.

Yi XiaoChen ShenNiloofar Hadaeghi
Published in: The journal of physical chemistry letters (2021)
In this work, we propose a new family of two-dimensional (2D) transition metal borides (MBenes) to design and explore new high-efficiency catalysts for CO2 electroreduction according to the Density Functional Theory (DFT) approach. The recently reported MBenes have been synthesized experimentally and have been found to have high electrical conductivities and stability, so they are promising candidates for the development of CO2 electrocatalytic reduction (RR) catalysts. However, tuning the reaction mechanism such that the production of hydrocarbon species occurs at a low overpotential remains a challenge. Only C1 hydrocarbon products such as CH4, CH3OH, HCHO, CO, and HCOOH were identified, indicating that these MBenes have high stability, catalytic activity, and selectivity toward CO2 reduction and overcome the competing hydrogen evolution reaction (HER). These MBenes possess a metallic feature that can be tuned as a new catalyst for CO2RR, depending on the ability to control their selectivity and catalytic activity.
Keyphrases
  • transition metal
  • density functional theory
  • molecular dynamics
  • high efficiency
  • room temperature
  • highly efficient
  • metal organic framework
  • reduced graphene oxide
  • machine learning
  • ionic liquid
  • deep learning