Single atom supported on MoS2 as efficient electrocatalysts for the CO2 reduction reaction: A DFT study

Single-atom catalysts (SACs) demonstrate great potential in electrochemical CO2 reduction reaction (CO2RR) which has profound effects in environmental protection and renewable energy. Herein, a series of metal single atoms supported on MoS2 nanolayers ([email protected]2, M = Fe, Co, Ni, Cu, Ru, Pd, Pt) is systemically evaluated as CO2RR catalysts by density functional theory (DFT) calculations. The results certified that [email protected]2 are selective catalysts for CO2RR to produce CH4. [email protected]2, [email protected]2, [email protected]2, and [email protected]2 yield a low limiting potential of −0.39 V, −0.24 V, −0.45 V, and −0.50 V, respectively. The binding energy of key intermediates *HCOO is identified as the effective reactivity descriptor to screen the promising CO2RR catalysts for [email protected]2. Moreover, single atom supported on other chalcogenides (MoSe2, WS2, WSe2) also possesses good potential for CO2RR. The current study provides unique insights on working mechanism of SAC in CO2RR and verifies the important tunable effects of two-dimensional materials.