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Within the density functional theory (DFT) study, we considered the contact of carbon dioxide (CO 2 ) with the hydrogenated Ni(111) surface covered with adsorbed hydrogen. The hydrogenation of CO 2  over the Ni(111) surface causes the formation of [HC(OH) 2 ], [COOH], [HCOO], and [C(OH) 2 ] reaction intermediates confirmed by the present DFT investigation. The formation of the [HC(OH) 2 ] and [C(OH) 2 ] intermediates is observed for the first time. When CO 2  has approached the on-top Ni site on a partially hydrogen-covered Ni(111) surface, the [COOH] intermediate is successfully formed. Hydrogen adsorption is a reason for an increase in the CO 2  adsorption energy compared to that of the CO 2  adsorbed on the clean Ni(111) surface. Our results can help understand the CO 2  adsorption on the nanoscale Ni metal. They will be useful in guiding experiments in developing better nanomaterials for efficient gas sensing.

Carbon dioxide molecular interactions with hydrogenated Ni(111) surface: a DFT study