Theoretical investigation of CO2 electroreduction on N (B)-doped graphdiyne mononlayer supported single copper atom

Factors Influencing the Performance of Copper-Bearing Catalysts in the CO2 Reduction System

“…The products of the CO 2 RR are mainly divided into C 1 products (CO, methanol, CH 4 , HCOOH, etc. ) − and C 2 + products (C 2 H 4 , EtOH, C 2 H 6 , CH 3 COOH, etc.) .…”

“…In order to obtain more C 2 + products with high value, it is necessary to study the reaction intermediates and reaction pathways of the CO 2 RR process. − CO 2 RR occurs at the interface between electrode and electrolyte, and the catalytic activity and selectivity of the product are closely related to the binding strength of the intermediates generated by surface adsorption. At present, with the help of theoretical computing technology, the reaction pathway of the CO 2 RR is becoming more and more clear. ,,,,,, Through the interaction with atoms on the metal surface, CO 2 is chemisorbed to the catalyst surface to form CO* species at first. − Subsequently, different reaction intermediates are formed through CPET. , It should be noted that, in contrast to the C 1 product formation process, the C 2 + product formation involves a C–C coupling step. , In the kinetic study, this coupling step belongs to the second order reaction, which is not conducive to competition with the side reaction electrocatalytic dehydrogenation (HER), so the FE is lower. ,,− In addition, the C–C coupling reaction itself requires the catalyst to have both a strong enough adsorption capacity for CO to ensure high enough coverage of CO and a moderate activation energy barrier . Cu is the only metal that can effectively reduce CO 2 to hydrocarbons because, among many metal sites, the surface of Cu matches these characteristics.…”

“…At present, with the help of theoretical computing technology, the reaction pathway of the CO 2 RR is becoming more and more clear. 44,87,114,115,119,123,124 Through the interaction with atoms on the metal surface, CO 2 is chemisorbed to the catalyst surface to form CO* species at first. 125−129 Subsequently, different reaction intermediates are formed through CPET.…”

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

“…Further composites such as boron- and nitrogen-doped GDY anchoring a single Cu atom (labeled as Cu@N- and Cu@B-doped GDY) have also been systematically explored via ab initio calculations. The result is that Cu@N-doped GDY monolayers are more efficient than the boron-doped ones for CO 2 reduction and highly catalytic activity toward CO 2 RR [ 100 ].…”

Non-metal boron atoms on a CuB12 monolayer as efficient catalytic sites for urea production

“…[31][32][33] Moreover, the electron-decient B atom can also adsorb and activate the inert CO 2 by providing electrons to CO 2 and breaking the inherent p bond. [34][35][36] Therefore, the non-metal boron atom possesses unique advantages to efficiently adsorb and activate the CO 2 molecule and N 2 molecule, simultaneously, which is a prerequisite to synthesize urea by the C-N coupling reaction. Further considering the B atom's intrinsic merits of low cost, environmental friendliness and long durability, [37][38][39] the development of non-metal B catalytic sites for urea production possesses great scientic signicance.…”