Activating the FeS (001) Surface for CO2 Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 Study

As a promising material for heterogeneous catalytic applications, layered iron (II) monosulfide (FeS) contains active edges and an inert basal (001) plane. Activating the plane could improve performance of FeS towards CO2 activation reduction reactions. Herein, we report dispersion-corrected density functional theory (DFT-D3) calculations adsorption elementary steps involved in its through reverse water-gas shift reaction on defective surface containing sulfur vacancies. The exposed Fe sites resulting from creation vacancies are shown to act as highly reduction. Based calculated energies, show that molecules will outcompete H2O H2 if all three present or near surface. molecule is found weakly physisorb (?0.20 eV) compared sulfur-deficient where it adsorbs much strongly, releasing energy ?1.78 ?1.83 eV at single double vacancy, respectively. gained significant charge interacting ions upon adsorption, which resulted C–O bonds confirmed via vibrational frequency analyses. barriers hydrogenation reactions form CO species also unraveled.