Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface

The Journal of Physical Chemistry C

DOI: 10.1021/jp503208n

Eric Osei-Agyemang, Jean Francois Paul, Romain Lucas, Sylvie Foucaud and Sylvain Cristol

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