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- W2893859943 abstract "Density functional theory calculations are performed to compare catalytic oxidation of CO molecule over Al- and P-embedded hexagonal boron nitride nanosheet (h-BN). It is found that the Al and P adatom can be stably anchored on the boron-vacancy site of h-BN, as evidenced by a relatively large adsorption energy and charge-transfer value. According to our findings, the oxidation of CO over these surfaces proceeds via the Langmuir–Hinshelwood mechanism, followed by the elimination of the remaining atomic O by another CO molecule. Meanwhile, the stronger adsorption of O2 than CO avoids poisoning of the active site of both surfaces. The results of the present study indicate that Al-doped h-BN exhibits higher catalytic activity for CO oxidation than P-doped one, which may provide a valuable guidance on design metal-free catalysts to remove toxic CO molecules." @default.
- W2893859943 created "2018-10-05" @default.
- W2893859943 creator A5011851884 @default.
- W2893859943 creator A5065768681 @default.
- W2893859943 date "2018-10-01" @default.
- W2893859943 modified "2023-10-16" @default.
- W2893859943 title "A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets" @default.
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- W2893859943 doi "https://doi.org/10.1016/j.jmgm.2018.09.012" @default.
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