A comparative DFT study of HCHO decomposition on different terminations of the Co3O4(110) surface
Xing Wang1, Gbemi Abass1, Jiajia Wang1
1College of Materials Science and Engineering, Hohai University, Nanjing 210098, P. R. China. xcrysden@163.com.
Abstract:
Density functional theory calculations have been performed to compare the HCHO decomposition on Co3O4(110)-A and (110)-B terminations. The results showed that the energy barriers of the two C-H bond cleavages of HCHO on the (110)-A termination were lower than those on the (110)-B termination, suggesting that the (110)-A termination had stronger HCHO decomposition ability than the (110)-B termination. Electronic structures revealed that the stronger HCHO decomposition ability of the (110)-A termination might be ascribed to the strong covalent bond between HCHO and the (110)-A termination, as well as the higher d-band center of Co3+ ions on the (110)-A termination. Furthermore, we proposed that the preparation of Co3O4 under oxygen-rich growth conditions was beneficial to HCHO decomposition because the (110)-A termination was more stable under oxygen-rich conditions.
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