Surface morphology of orthorhombic Mo2C catalyst and high coverage hydrogen adsorption

Tao Wang, Xinxin Tian, Yong Yang, Yong Wang Li, Jianguo Wang, Matthias Beller, Haijun Jiao

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


High coverage hydrogen adsorption on twenty two terminations of orthorhombic Mo2C has been systematically studied by using density functional theory and ab initio thermodynamics. Hydrogen stable coverage on the surfaces highly depends on temperatures and H2 partial pressure. The estimated hydrogen desorption temperatures under ultra-high vacuum condition on Mo2C are in reasonable agreement with the available temperature-programmed desorption data. Obviously, hydrogen adsorption can affect the surface stability and therefore modify the surface morphology of Mo2C. Upon increasing the chemical potential of hydrogen which can be achieved by increasing the H2 partial pressure and/or decreasing the temperature, the proportions of the (001), (010), (011) and (100) surfaces increase, while those of the (101), (110) and (111) surfaces decrease. Among these surfaces, the (100) surface is most sensitive upon hydrogen adsorption and the (111) surface is most exposed under a wide range of conditions. Our study clearly reveals the role of hydrogen on the morphology of orthorhombic Mo2C catalyst in conjugation with hydro-treating activity.

Original languageEnglish
Pages (from-to)195-202
Number of pages8
JournalSurface Science
StatePublished - 1 Sep 2016
Externally publishedYes


  • DFT
  • High coverage
  • Hydrogen
  • Orthorhombic MoC
  • Phase diagram
  • Surface morphology


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