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DFT study of disordered CoMo surface alloys combining a Film Generation Algorithm with canonical and grand canonical phase diagrams to identify stable pseudomorphic and non-pseudomorphic surface reconstructions for ammonia decomposition catalysis.

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GreeleyGroup/surface_reconstructions

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DFT study of disordered CoMo surface alloys combining a Film Generation Algorithm with canonical and grand canonical phase diagrams to identify stable pseudomorphic and non-pseudomorphic surface reconstructions for ammonia decomposition catalysis.

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