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• W2002007995 abstract "We present an analysis of the equilibrium thermodynamics of two-step metal oxide-based water and carbon dioxide-splitting cycles. Within this theoretical framework, we propose a first-principles computational approach based on density-functional theory (DFT) for evaluating new materials for these cycles. Our treatment of redox-based gas-splitting chemistry is completely general so that the thermodynamic conclusions herein hold for all materials used for such a process and could easily be generalized to any gas as well. We determine the temperature and pressure regimes in which the thermal reduction (TR) and gas-splitting (GS) steps of these cycles are thermodynamically favorable in terms of the enthalpy and entropy of oxide reduction, which represents a useful materials design goal. We show that several driving forces, including low TR pressure and a large positive solid-state entropy of reduction of the oxide, have the potential to enable future, more promising two-step gas-splitting cycles. Finally, we demonstrate a practical computational methodology for efficiently screening new materials for gas-splitting applications and find that first-principles DFT calculations can provide very accurate predictions of high-temperature thermodynamic properties relevant to gas splitting." @default.
• W2002007995 created "2016-06-24" @default.
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• W2002007995 date "2009-12-28" @default.
• W2002007995 modified "2023-10-16" @default.
• W2002007995 title "First-principles thermodynamic framework for the evaluation of thermochemical<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:mtext>O</mml:mtext></mml:mrow></mml:math>- or<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>CO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>-splitting materials" @default.
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• W2002007995 doi "https://doi.org/10.1103/physrevb.80.245119" @default.
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