Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study

The Journal of Chemical Physics
N Y DzadeN H de Leeuw

Abstract

Iron sulfide minerals, including mackinawite (FeS), are relevant in origin of life theories, due to their potential catalytic activity towards the reduction and conversion of carbon dioxide (CO2) to organic molecules, which may be applicable to the production of liquid fuels and commodity chemicals. However, the fundamental understanding of CO2 adsorption, activation, and dissociation on FeS surfaces remains incomplete. Here, we have used density functional theory calculations, corrected for long-range dispersion interactions (DFT-D2), to explore various adsorption sites and configurations for CO2 on the low-index mackinawite (001), (110), and (111) surfaces. We found that the CO2 molecule physisorbs weakly on the energetically most stable (001) surface but adsorbs relatively strongly on the (011) and (111) FeS surfaces, preferentially at Fe sites. The adsorption of the CO2 on the (011) and (111) surfaces is shown to be characterized by significant charge transfer from surface Fe species to the CO2 molecule, which causes a large structural transformation in the molecule (i.e., forming a negatively charged bent CO2 (-δ) species, with weaker C-O confirmed via vibrational frequency analyses). We have also analyzed the pathways for...Continue Reading

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Citations

Mar 10, 2016·The Journal of Chemical Physics·Umberto Terranova, Nora H de Leeuw
Apr 12, 2017·ACS Applied Materials & Interfaces·Lanlan LiChengchun Tang
May 5, 2017·IUBMB Life·Eloi CamprubiNick Lane
Nov 28, 2017·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·David Santos-CarballalNora H de Leeuw
Jul 26, 2018·Physical Chemistry Chemical Physics : PCCP·Sergio Posada-PérezNora H de Leeuw
Oct 24, 2019·Interface Focus·Rafaela VasiliadouNick Lane
Jul 6, 2018·BioEssays : News and Reviews in Molecular, Cellular and Developmental Biology·Elbert Branscomb, Michael J Russell
Jul 10, 2021·The Journal of Chemical Physics·Marietjie J UngererNora H de Leeuw
Jan 20, 2018·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Nelson Y Dzade, Nora H de Leeuw

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