Screening binary alloys for electrochemical CO₂ reduction towards multi-carbon products

Abstract

Bimetallic catalysts with optimal CO and C affinity for electrochemical reduction of CO2 (eCO2R) to high-value multi-carbon chemicals are identified by screening for transition and p-block metals with complementary strong and weak CO binding energy.

TM2−B2 Quadruple Active Sites Supported on a Defective C3N Monolayer as Catalyst for the Electrochemical CO2 Reduction: A Theoretical Perspective

“…As shown in Figure 1e, six candidates, i. e., Sc 2 −, Ti 2 −, Mn 2 −, Fe 2 −, Co 2 −, Ni 2 −B 2 @V−C 3 N, have high experimental feasibilities to be synthesized. Ni‐based alloys are more stable than the Co‐based alloys followed by the Fe‐based alloys, which agree well with a very recently work related screening binary alloys for CO 2 RR towards C 2+ products [24] . In addition, a natural holey structure of C 2 N, which is often used in various electrocatalytic reductions, [25] was also examined as a support for TM 2 −B 2 entity.…”

“…The designed supported TM 2 −B 2 provides a large degree of freedom to modulate the adsorption behaviors of co‐adsorbed C intermediates and kinetic mechanisms of C−C couplings, which is expected to achieve excellent catalytic performance for selective reduction of CO 2 to multi‐carbon products. We note that very recently, Abild‐Pedersen group has pointed out that Fe, Co, and Ni alloyed with p‐block metals can tune the adsorption energies of *C and *CO, thereby exhibiting good selectivity towards C 2+ products [24] . We believe that here the B atom may be an alternative of p‐block metals.…”

“…We note that very recently, Abild-Pedersen group has pointed out that Fe, Co, and Ni alloyed with p-block metals can tune the adsorption energies of *C and *CO, thereby exhibiting good selectivity towards C 2 + products. [24] We believe that here the B atom may be an alternative of p-block metals.…”

“…Ni-based alloys are more stable than the Co-based alloys followed by the Febased alloys, which agree well with a very recently work related screening binary alloys for CO 2 RR towards C 2 + products. [24] In addition, a natural holey structure of C 2 N, which is often used in various electrocatalytic reductions, [25] was also examined as a support for TM 2 À B 2 entity. As shown in Figure S2, TM 2 À B 2 is more stable on VÀ C 3 N in terms of thermodynamics.…”

Polarization engineering of porous organic polymers for superior photocatalytic synthesis of disulfides and CO2reduction

“…4e), which are very favorable for the reduction reaction and avoid the appearance of oxidation products, showing excellent selectivity. 43…”