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Quantum simulationm
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In this study, the adsorption configuration, adsorption energy of toxic gas molecules (CO, NO, CO2, NH3, and NO2) on B12 – borophene was investigated by first – principle calculations using three van der Waals correlation functionals: RevPBE-vdW, optPBE-vdW, and vdW-DF2.
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13-10-2021
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