Electrocatalytic nitrogen reduction directed through the p-band center of boron on B_SAC@Mo₂C

Abstract

A boron anchored defective Mo2C monolayer with superior electrocatalytic activity for the NRR at 0.41 eV along the distal pathway on account of a more positive B p-band center.

Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

“…Besides, single B site anchored on various 2D materials has been reported to be effective catalyst for eNRR, e.g., SbN monolayer ( U L = −0.52 V), Mo 2 C ( U L = −0.57 V), MoS 2 ( U L = −0.19), InSe monolayer ( U L = −0.66 V), BN edge ( U L = −0.29 V), black phosphorus ( U L = −0.19 V), graphyne ( U L = −0.12 V), carbon doped BN nanoribbon ( U L = −0.55 V), and graphdiyne ( U L = −0.28 V) …”

“…Besides, single B site anchored on various 2D materials has been reported to be effective catalyst for eNRR, e.g., SbN monolayer (U L = −0.52 V), 444 Mo 2 C (U L = −0.57 V), 437 MoS 2 (U L = −0.19), 432 InSe monolayer (U L = −0.66 V), 434 BN edge (U L = −0.29 V), 441 black phosphorus (U L = −0.19 V), 244 graphyne (U L = −0.12 V), 428 carbon doped BN nanoribbon (U L = −0.55 V), 423 and graphdiyne (U L = −0.28 V). 431 In addition to the above eNRR catalysts with the single B active site, catalysts with high B content were also thoroughly explored both experimentally and theoretically.…”

Understanding the activity of single atom catalysts for CO2 reduction to C2 products: A high throughput computational screening

“…In comparison to bulk metals, SACs dispersed on suitable supports possess unique electronic structure, high activity and selectivity, and maximum atomic utilization. [26][27][28][29][30] Owing to these reasons, many interesting experimental and theoretical research works have surfaced to better understand and screen the activity of single atom catalysts for CO 2 reduction to C 1 products such as CO and HCOOH. 9,10,31,32 Although SACs are widely used for CO 2 RR to C 1 products, the formation of multicarbon products on SACs is still a challenge and more work needs to be done in this direction.…”

First-Principles Investigation of the Electrocatalytic Reduction of CO2 on Zirconium-Based Single-, Double-, and Triple-Atom Catalysts Anchored on a Graphitic Carbon Nitride Monolayer

“…After the successful synthesis of single platinum atoms adsorbed on FeO x by Qiao et al with enhanced activity for CO oxidation, one to few atoms of different metals dispersed on suitable supports have attracted inordinate interest because of their excellent catalytic activity and efficient atomic utilization. This has led to extensive research on single-atom catalysts (SACs) for electrocatalytic reduction of small molecules such as O 2 and N 2 . − Subsequently, experimental and theoretical studies have been carried out recently to understand and screen the activity of single- and double-atom catalysts for reduction of CO 2 . For example, Cao and co-workers − have rigorously explored CO 2 reduction activity of isolated metal species dispersed in variable supports to both C 1 and C 2 hydrocarbons.…”