Adsorption of water on TiN (100), (110) and (111) surfaces: A first-principles study

作者：Sanyal Suchismita^*; Waghmare Umesh V; Ruud James A

来源：Applied Surface Science, 2011, 257(15): 6462-6467.

DOI：10.1016/j.apsusc.2011.02.042

• Density functional theory
• TiN
• Adsorption energy
• Coating

We use first-principles density functional theory-based calculations in the analysis of the interaction of H2O with (1 0 0), (1 1 0) and (1 1 1) surfaces of TiN, and develop understanding in terms of surface energies, polarity of the surface and chemistry of the cation, through comparison with H2O adsorption on ZrN. While water molecule physisorbs preferentially at Ti site of (1 0 0) and (1 1 1) surfaces, it adsorbs dissociatively on (1 1 0) surface of TiN with binding stronger than almost 1.32 eV/molecule. Our analysis reveals the following general trends: (a) surfaces with higher energies typically lead to stronger adsorption, (b) dissociative adsorption of H2O necessarily occurs on a charge neutral high energy surface and (c) lower symmetry of the (1 1 0) plane results in many configurations of comparable stability, as opposed to the higher symmetry (1 0 0) and (1 1 1) surfaces, which also consistently explain the results of H2O adsorption on MgO available in literature. Finally, weaker adsorption of H2O on TiN than on ZrN can be rationalized in terms of greater chemical stability of Ti arising from its ability to be in mixed valence.

• 出版日期2011-5-15