A comparative DFT study on the dehydrogenation of methanol on Rh(100) and Rh(110)

作者：Zhang, Minhua; Wu, Xingyu; Yuan, Yingzhe^*

来源：Applied Surface Science, 2018, 436: 268-276.

DOI：10.1016/j.apsusc.2017.12.040

• Methanol dehydrogenation
• Rh(100)
• Rh(110)
• Density functional theory

Numerous density functional theory calculations have been performed to investigate the complete mechanisms of methanol dehydrogenation on Rh(100) and Rh(110) surfaces. The adsorption properties of relevant species were discussed in details. In addition, a comprehensive reaction network including four reaction pathways was built and analyzed. It is found that the initial O-H bond scission of CH3OH seems to be more favorable than C-H bond cleavage on both Rh(100) and Rh(110) surfaces from the perspective of activation barriers. It is also concluded that path1 (CH3OH -> CH3O -> CH2O -> CHO -> CO) is the predominant pathway on both Rh(100) and Rh (110) surfaces. On the whole, in most of the dehydrogenation reactions investigated, the energy barriers on Rh(100) are lower than those on Rh (110). Remarkable differences in the activity and predominant reaction pathway on Rh(100), Rh(110) and Rh(111) indicate that the dehydrogenation of methanol might be structure-sensitive.

• 出版日期2018-4-1
• 单位天津大学