High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia

High‐Throughput Screening of Heterogeneous Transition Metal Dual‐Atom Catalysts by Synergistic Effect for Nitrate Reduction to Ammonia

“…[23][24][25][26][27][28][29] The maximum atom-utilization efficiencies of SACs is adequate, but only one active site of it brings out difficulties to break the linear scaling relations for complicated reactions. [30] Recently, double-atom catalysts (DACs) as an extension of SACs have brought about great success in many catalytic reactions. [31] Owing to the synergic effect and flexible controllability of dual-metal active sites, DACs can expand the active configurational space, desired for multistep reactions like NO 3 RR.…”

“…Rehman et al. found that Cr dimer supported on the 2D expanded phthalocyanine exhibits a good performance for the conversion of NO 3 ‐ to NH 3 with the limiting potential of ‐0.02 V. [ 30 ] Lv and co‐workers presented a concept‐new heterogeneous bilayer single‐atom catalysts (BSACs) to boost the activity and selectivity of NO 3 RR by controllable electrochemical process. [ 36 ] However, the design of highly active NO 3 RR electrocatalysts is still in the early stage, and in particular, the catalytic mechanism of heterogeneous dual‐metals DACs for NO 3 RR remains unknown.…”

Theoretical Investigation of Graphene Supported Sn–M (M = Fe, Co, Ni, Cu, Zn) Dual-Atom Catalysts for CO2 Hydrogenation to HCOOH

“…27 However, due to their single active site, SACs have difficulty breaking the unfavorable linear scaling relationship between intermediates adsorption in complex reactions involving multiple intermediates. 28,29 As an extension of SACs, dual-atom catalysts (DACs) provide a possibility to solve this problem, and they have aroused much interest among researchers. 30,31 Ouyang et al have reported that the linear relationship could be broken by forming DACs to achieve efficient CO 2 reduction reactions via first-principles calculations.…”

“…have also shown promising catalytic activity for converting CO 2 to HCOOH recently. − In particular, Sn-based catalysts stand out from many main-group metals materials due to their environmental-friendly and cheap characteristics and high selectivity for formate products. − Single-atom catalysts (SACs) have the maximum atom utilization, active sites with adjustable coordination environment, and unique electronic structure, which have attracted more and more attention in the field of catalysis. − Liang et al have proved that SnNC SACs have high activity and selectivity for CO 2 hydrogenation to HCOOH . However, due to their single active site, SACs have difficulty breaking the unfavorable linear scaling relationship between intermediates adsorption in complex reactions involving multiple intermediates. , As an extension of SACs, dual-atom catalysts (DACs) provide a possibility to solve this problem, and they have aroused much interest among researchers. , Ouyang et al have reported that the linear relationship could be broken by forming DACs to achieve efficient CO 2 reduction reactions via first-principles calculations . Moreover, it has been reported that many DACs composed of transition metals (TMs) and main-group metals exhibit good performance in CO 2 reduction reactions. , For instance, Hu et al.…”

Revealing the origin of activity in phthalocyanine-based dual-metal sites towards electrochemical nitric oxide reduction

“…Jia et al 23 tested the NORR performance of several double-atom graphene-based catalysts constructed with 4d and 5d transition metals (M 1 /M 2 = V, Cr, Mn, Fe, Co, Ni, and Cu); they identified the outstanding catalytic performance of Cu 2 @NG. The NORR limiting potential of Cu 2 @NG was −0.30 V. Luo et al 24 systematically investigated the catalytic performance of phthalocyanine (Pc) based dual-atom catalysts. They found that NO could efficiently produce ammonia on Cr 2 -Pc, V 2 -Pc, Ti 2 -Pc, and Mn 2 -Pc surfaces with low limiting potentials of −0.02, −0.25, −0.34, and −0.41 V vs. RHE, respectively.…”