Two-dimensional transition metal borides as high activity and selectivity catalysts for ammonia synthesis

Abstract

In comparison to defect/doping induced activity in materials, transition metal borides with exposed metal atom, large specific surface area and high active site density show advantages as durable and efficient...

Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

“…Similarly, Wen and co-workers theoretically examined six MB (M = Sc, Ti, V, Cr, Mo and W) monolayers for N 2 fixation, where VB ( U L = −0.40 V), CrB ( U L = −0.28 V), and MoB ( U L = −0.40 V) monolayers were screened out as efficient eNRR catalysts . Also, Wei and co-workers reported that the ReB 2 monolayer with a U L of only −0.05 V is a highly appealing catalyst for eNRR, emerging as a new class of TMB 2 materials . A specific computational study of Mo 2 B 2 by Wang et al revealed its feasibility as an eNRR catalyst with a low U L of −0.50 V…”

“…361 355 Also, Wei and coworkers reported that the ReB 2 monolayer with a U L of only −0.05 V is a highly appealing catalyst for eNRR, emerging as a new class of TMB 2 materials. 411 A specific computational study of Mo 2 B 2 by Wang et al revealed its feasibility as an eNRR catalyst with a low U L of −0.50 V. 261 4.1.4. TM Active Sites Anchored on 2D Materials.…”

“Capture-Backdonation-Recapture” Mechanism for Promoting N2 Reduction by Heteronuclear Metal-Free Double-Atom Catalysts

“…However, it is difficult to improve the yield and Faraday efficiency of NRR simultaneously with that of a single-atom catalyst, mainly because NRR involves multiple protonation processes and many intermediates. To solve these problems, homonuclear metal double-atom catalysts for nitrogen fixation have been proposed, namely, Mn 2 @ g -C 2 N, Mo 2 @ g -C 2 N, Fe 2 N 4 @G, bi-Ti 3+ @TiO 2 , ReB 2 , and VN 4 duo@G . Unfortunately, the enhancement of catalytic performance by homonuclear metal double-atom catalysts is relatively limited.…”

“…However, it is difficult to improve the yield and Faraday efficiency of NRR simultaneously with that of a single-atom catalyst, mainly because NRR involves multiple protonation processes and many intermediates. To solve these problems, homonuclear metal double-atom catalysts for nitrogen fixation have been proposed, namely, Mn 2 @g-C 2 N, 23 Mo 2 @g-C 2 N, 24 Fe 2 N 4 @ G, 25 bi-Ti 3+ @TiO 2 , 26 ReB 2 , 27 and VN 4 duo@G. 28 Unfortunately, the enhancement of catalytic performance by homonuclear metal double-atom catalysts is relatively limited. Under the guidance of natural nitrogenase structure (including FeMo protein), 29 heteronuclear metal double-atom catalysts, such as M 1 M 2 @g-C 3 N 4 , 30 PdNb@Black Phosphorus, 31 M 1 M 2 @N-doped graphene, 32 AuNi@N-doped carbon, 33 FeRh@NPG, 34 and so on, 35−37 which reduces the Faraday efficiency.…”

Screening of transition metal single-atom catalysts supported by a WS2 monolayer for electrocatalytic nitrogen reduction reaction: insights from activity trend and descriptor

“…By using microkinetic modeling, the steady-state TOF of N 2 reduction to NH 3 can be calculated. We refer to previous work [117][118][119][120][121][122][123] to calculate the temperature-dependent pre-exponentials and rate constant and to set partial pressures of the reactant and product. The phase diagrams of TOF, temperature and pressure are shown in Fig.…”