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Keggin-type vanadium-substituted phosphomolybdates for electrocatalytic CO2 reduction: Key mechanistic details
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DOI：10.1016/j.comptc.2026.115727.png)
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Abstract
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Electrocatalytic carbon dioxide reduction (CO2RR), as a potential approach to achieve carbon cycle, is expected to alleviate environmental problems. Due to the high reaction activation energy, it is necessary to develop efficient electrocatalysts. In this work, DFT calculations were performed to evaluate catalytic activity of Keggintype phosphomolybdate Na3PMo12O40 (PMo12), mono-, bis-, and tri-vanadium-substituted phosphomolybdates Na4PVMo11O40 (PVMo11), Na5PV2Mo10O40 (PV2Mo10), and Na6PV3Mo9O40 (PV3Mo9). The results reveal that CO2 is adsorbed on catalysts via the carbon atom, and the final products are all CH4. PVMo11 and PV2Mo10 exhibit excellent catalytic performance, with the rate-determining step (RDS) of *CHOH ->*CH2OH showing low Delta Gmax of 0.21 and 0.41 eV, respectively. By analyzing ICOHP of RDS and LUMO energy level, it is found that the substitution with different numbers of V atoms modulates the intermediate before the RDS thereby affecting the reaction. During CO2RR, POMs act as an electron sponge, continuously accepting and releasing electrons.
Keywords:
Vanadium-substituted phosphomolybdates
Electrocatalysis
CO2 RR
Density functional theory
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