Synergistic effect and high performance of transition metal-anchored boron-doped graphyne electrocatalyst applied in the electroreduction of CO2 to C1 products: A DFT study

•TM atoms anchored boron doped graphyne for electrochemical reduction reaction of CO2 (CRR) investigated.•MnB1@GY exhibits excellent CRR catalytic performance with limit potential of −0.21 V for CH4.•High performance originates from the synergistic effect of B and TM co-doping.•The co-doping provides more binding site for intermediates to break the linear scaling relationship.•B in MnB1@GY regulates the charge transfer of the reaction and reduce the barrier of RDS.