To significantly improve the performance of catalysts for the CO2 reduction reaction(CO2RR),TM single-atom catalysts supported on nitrogen-doped graphene monolayers(TM-C2N,TM=Cu,Pd,Ag,Fe,Ni,Sn)were designed for the conversion of CO2 to CO and HCOOH using first-principles calculations.The results indicated that the TM-C2N catalysts exhibit high structural stability,efficient CO2 adsorption and activation,and strong suppression of the hydrogen evolution reaction(HER).Based on Gibbs free energy cal-culations,CO2RR proceeds on TM-C2N through different pathways to generate HCOOH and CO.The limiting potential calculations revealed that Fe-C2N and Cu-C2N catalysts exhibit the highest catalytic activity.These findings not only provide a theoretical basis for the experimental modulation of C2N-based catalysts but also of-fer valuable insights for the development of other efficient transition metal electrocatalysts for CO2RR.
关键词
CO2还原/单原子催化剂/氮掺杂石墨烯/电催化
Key words
CO2 reduction/single atom catalyst/nitrogen-doped graphene/electrocatalysis
维普
万方数据