Metal-Doped Two-Dimensional Borophene Nanosheets for the Carbon Dioxide Electrochemical Reduction Reaction

Abstract

Electrochemical reduction of carbon dioxide into hydrocarbons can promote the carbon dioxide utilization and decrease the greenhouse effect. In this work, the electrochemical reduction of carbon dioxide on metal-doped α-borophene nanosheets was studied based on density functional theory. Our results show that the reduction of carbon dioxide on different metal-doped α-borophene nanosheets proceeds through different preferred pathway. The free energies of the rate-determining step increase in the order of Co- = Fe- < Pd- < Pt- < Ni- < Rh- < Ru- < Ir- < Os-doped α-borophene. A nearly linear relationship was observed between the reaction free energies of the rate-determining step and the adsorption energies of carbon dioxide on metal-doped α-borophene nanosheets. Furthermore, the reduction of carbon dioxide was energetically more favorable than the hydrogen evolution reaction on Co- and Pd-doped α-borophene nanosheets.

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

“…The d orbitals of Ti, Zr, and Hf are unfilled, which makes the filling of the 2p orbital of NO decrease. The Bader charge analysis [ 56 ] indicates that −0.71, −0.83, and −0.89 e were transferred to the *NO molecule on top of the metal active site, which can be comparable to the binding energy and make the NO bonding, stronger, shorter, and more easily hydrogenated. The value of the charge transfer is closely related to bonding strength of NO.…”

2D boron nanosheet architectonics: opening new territories by smart functionalization

“…[101][102][103] Xu et al studied the catalytic activity of metal doped borophene towards the CO 2 reduction reaction (CO 2 RR). 104 The results showed that the CO 2 RR was energetically more favorable than the HER on Co-and Pd-doped a-borophene nanosheets because of moderate adsorption energy [Fig. 6(d)].…”

Exploring the emerging applications of the advanced 2-dimensional material borophene with its unique properties

“…This indicated the very energetic reduction of CO 2 on the α-borophene doped with Co and Pd when compared to the HER. 177 Nevertheless, the newly designed borophene consisting of Cu chains supported on it preferably causes the electroreduction of CO 2 in the following path: CO 2 → COOH* → CO* → CHO* → CH 2 O* → CH 3 O* → CH 3 OH. 178 …”

“…4,125,[171][172][173] Borophene also exhibits potential in various other applications. 5,38,106,[174][175][176][177][178] 7.1. Biomedical applications Borophene as a 2D nanomaterial has attracted signicant attention and has been studied widely in the eld of biomedicine because of its good exibility.…”