Adsorption and dissociation of H-2 on the Cu2O(111) surface: A density functional theory study

作者：Zhang, Riguang; Wang, Baojun^*; Ling, Lixia; Liu, Hongyan; Huang, Wei

来源：Applied Surface Science, 2010, 257(4): 1175-1180.

DOI：10.1016/j.apsusc.2010.07.095

• Hydrogen
• Cu2O(111)
• Adsorption
• Dissociation
• Density functional theory

Interactions of atomic and molecular hydrogen with perfect and deficient Cu2O(1 1 1) surfaces have been investigated by density functional theory. Different kinds of possible modes of H and H-2 adsorbed on the Cu2O(1 1 1) surface and possible dissociation pathways were examined. The calculated results indicate that O-SUF, Cu-CUS and O-vacancy sites are the adsorption active centers for H adsorbed on the Cu2O(111) surface, and for H-2 adsorption over perfect surface, CuCUS site is the most advantageous position with the side-on type of H-2. For H-2 adsorption over deficient surface, two adsorption models of H-2, H-2 adsorbing perpendicularly over O-vacancy site and H-2 lying flatly over singly-coordinate Cu-Cu short bridge, are typical of non-energy-barrier dissociative adsorption leading to one atomic H completely inserted into the crystal lattice and the other bounded to CuCUS atom, suggesting that the dissociative adsorption of H-2 is the main dissociation pathway of H-2 on the Cu2O(1 1 1) surface. Our calculation result is consistent with that of the experimental observation. Therefore, Cu2O(1 1 1) surface with oxygen vacancy exhibits a strong chemical reactivity towards the dissociation of H-2.

• 出版日期2010-12-1
• 单位太原理工大学