Intermediates for catalytic reduction of CO2 on p-block element surfaces

Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO2 Electroreduction Reaction

“…In addition, we highlight that with only one exception (Au/C 3 ), the U L is lower for the pathway toward *HCOOH than for the pathway toward *CO+H 2 O, indicating the reaction toward *HCOOH formation will be initiated at a lower potential compared to the *CO+H 2 O product. Our finding, that p ‐block doped SACs likely proceed via the *OCHO intermediate toward *HCOOH formation is consistent with findings reported for p ‐block metal surfaces both experimentally [53,77–80] and computationally [49,50,76,81] …”

“…Our finding, that p-block doped SACs likely proceed via the *OCHO intermediate toward *HCOOH formation is consistent with findings reported for p-block metal surfaces both experimentally [53,[77][78][79][80] and computationally. [49,50,76,81]…”

Experimental and Theoretical Insights into Transition-Metal (Mo, Fe) Codoping in a Bifunctional Nickel Phosphide Microsphere Catalyst for Enhanced Overall Water Splitting

“…All ab initio calculations were performed with the Vienna Ab initio Simulation Package (VASP 5.4.1). − The projector augmented wave method was employed along with the generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE) functional using a plane-wave cutoff energy of 500 eV. − The lattice constants and internal atomic positions were fully optimized until the residual forces were below 0.04 eV/Å. To avoid interactions between the layers, the vacuum slab space of a unit cell in the z -direction was set as 15 Å.…”

Activity Origin of Antimony Nanosheets toward Selective Electroreduction of CO2 to Formic Acid

“…26−28 This approach can be conveniently implemented on bulk Bi because of its naturally layered crystal structures, and the as-prepared Bi nanosheets were characterized with excellent activity for HCOOH production. 29−32 Theoretical studies elucidated that the superior catalytic properties of Bi are owing to its favorable adsorption of intermediate *OCHO over the competing *COOH and *H. 33,34 Moreover, the spin−orbit coupling (SOC) effect was demonstrated to be essential for facilitating CO 2 activation on Bi, which exhibits thicknessdependent catalytic activity. 35 Recently, another group-VA metal close to Bi, namely, antimony (Sb), has come into sight as it also has great potential for facilitating the CO 2 reduction reaction (CO 2 RR) while offering a lower price and exhibiting an order of magnitude higher abundance than Bi.…”

“…Alternatively, a low-toxicity group-VA metal, bismuth (Bi), has received considerable attention with respect to this issue. However, bulk Bi shows low efficiency because of the lack of accessible active sites. , In recent years, thinning layered bulk materials into their two-dimensional (2D) counterparts has emerged as an effective way to boost the exposed active sites and facilitate the charge transfer ability. − This approach can be conveniently implemented on bulk Bi because of its naturally layered crystal structures, and the as-prepared Bi nanosheets were characterized with excellent activity for HCOOH production. − Theoretical studies elucidated that the superior catalytic properties of Bi are owing to its favorable adsorption of intermediate *OCHO over the competing *COOH and *H. , Moreover, the spin–orbit coupling (SOC) effect was demonstrated to be essential for facilitating CO 2 activation on Bi, which exhibits thickness-dependent catalytic activity …”