A Cu(111) supported h-BN nanosheet: a potential low-cost and high-performance catalyst for CO oxidation

A Cu(111) supported h-BN nanosheet (h-BNNS) has been systematically investigated by first-principles DFT using dispersion corrections. During the interaction between Cu and h-BNNS, the electrons migrate from the metal to the h-BNNS, leading to the formation of gap states above and under the Fermi level. Significant electrons are observed to migrate from the supported h-BNNS to the O2 molecule, resulting in the activation of the adsorbed O2. While for the unsupported h-BNNS, the absorbed O2 is almost intact with a very weak binding energy. CO oxidation is chosen as a benchmark probe reaction to better understand the enhanced catalytic activity induced by the Cu(111) metal substrate. The calculated energy barrier of the reaction CO + O2* → CO2* + O* is found to be only 0.51 eV with a large exothermicity of -2.93 eV. Even for the process of CO reacting with the residual atomic O* to generate CO2*, the barrier is found to be nearly null, helping the catalyst to facilely recover itself. Our calculation results suggest that the Cu(111) supported h-BNNS is a potential low cost and high activity catalyst for CO oxidation.