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Iron-bearing compounds have been proposed as catalysts for the capture and conversion of carbon dioxide (CO2) into commodity chemicals and to mitigate climate change. Understanding the effect of the structure, composition and oxidation state on the catalytic activation of CO2 requires very controlled conditions difficult to achieve experimentally. Here, the authors employ computational chemistry methods to simulate the processes of capture, activation and catalytic dissociation of CO2 on the surfaces of naturally-occurring iron-bearing minerals. As one of the compounds investigated can activate and dissociate the CO2, there is scope to reduce the amount of this molecule to sustainable levels.
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Reactivity of CO
2
on the surfaces of magnetite (Fe
3
O
4
), greigite (Fe
3
S
4
) and mackinawite (FeS)
, Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, November 2017, Royal Society Publishing,
DOI: 10.1098/rsta.2017.0065.
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