Adsorption of water on TiN (1 0 0), (1 1 0) and (1 1 1) surfaces: a first - principles study

Sanyal, Suchismita ; Waghmare, Umesh V. ; Ruud, James A. (2011) Adsorption of water on TiN (1 0 0), (1 1 0) and (1 1 1) surfaces: a first - principles study Applied Surface Science, 257 (15). pp. 6462-6467. ISSN 0169-4332

Full text not available from this repository.

Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/j.apsusc.2011.02.042

Abstract

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.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Density Functional Theory; TiN; Adsorption Energy; Coating
ID Code:89902
Deposited On:02 May 2012 13:24
Last Modified:02 May 2012 13:24

Repository Staff Only: item control page