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• W4200568416 abstract "Abstract To ascertain if CdTe(111) and CuInS 2 (112) photoelectrodes exhibit the same carbon dioxide (CO 2 ) reduction mechanism as found for GaP, with adsorbed 2‐pyridinide (2‐PyH –* ) as active intermediate, the feasibility of 2‐PyH –* formation on these surfaces must be assessed. Via density functional theory, we conclude that although thermodynamically possible, 2‐PyH −* formation on CdTe(111) or CuInS 2 (112) is hindered kinetically. A different CO 2 reduction pathway, distinct from GaP's mechanism, must be operative. We predict that surface hydride (H −* ) readily forms on CdTe(111) and CuInS 2 (112) and direct surface hydride transfer (HT) to CO 2 dominates over transfer to adsorbed pyridine (Py * ). Direct HT to CO 2 has a large thermodynamic driving force and zero activation barrier on both surfaces. This reaction becomes slightly more spontaneous with adjacent Py * on both surfaces, rationalizing experiments where Py slightly enhances CO 2 reduction on CdTe and CuInS 2 . We thus conclude, Py is largely a spectator in CO 2 reduction on these electrodes, unlike its key role as hydride shuttle on GaP. HT from H −* to CO 2 also competes effectively with hydrogen evolution on these two surfaces, explaining the observed selectivity for CO 2 reduction over hydrogen evolution. Finally, formic acid readily adsorbs on CuInS 2 (112), which may facilitate the observed methanol formation." @default.
• W4200568416 created "2021-12-31" @default.
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• W4200568416 date "2021-12-23" @default.
• W4200568416 modified "2023-09-25" @default.
• W4200568416 title "Identifying an Alternative Hydride Transfer Pathway for CO ₂ Reduction on CdTe(111) and CuInS ₂ (112) Surfaces" @default.
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• W4200568416 doi "https://doi.org/10.1002/adts.202100413" @default.
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