Bulk and surface energy and H atom adsorption at 3 different sites were studied by using density functional theory with local and non-local exchange-correlation functionals. Calculations of surface energies confirmed the experimental findings that the (100) surface had the lowest and the (111) surface had the highest surface energy, respectively. Adsorption of H on top of Ti atoms was more favorable, by 1.7kcal/mol, than that on top of N atoms and was in agreement with plane-wave calculations and published experimental results. The surface diffusion of H on the (100) surface of TiN was also considered.

Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surfaces. M.Siodmiak, N.Govind, J.Andzelm, N.Tanpipat, G.Frenking, A.Korkin: Physica Status Solidi B, 2001, 226[1], 29-36