Mo₃(C₆O₆)₂ monolayer as a promising electrocatalyst for the CO₂ reduction reaction: a first-principles study

Abstract

Designing electrocatalysts with good electrical conductivity, low cost, and abundant surface active sites to actively and selectively catalyze the CO2 reduction reaction (CRR) is crucial for mitigating the impact of...

Edge engineering on layered WS2 toward the electrocatalytic reduction of CO2: a first principles study

“…Fig. S14 (ESI†) shows that the WS 2 - x TM- y models can stably exist when they adsorb intermediates 44 COOH*(CO*) and H*(OH*) simultaneously. Tables S7–S9 and Fig.…”

“…Fig.S14 (ESI †) shows that the WS 2 -xTM-y models can stably exist when they adsorb intermediates44 COOH*(CO*) and H*(OH*) simultaneously. Tables S7-S9 and Fig.S15 (ESI †) show DG corr (COOH*), DG corr (CO*) and U L at different PH values calculated according to eqn (S3) and (S4) (ESI †).…”