Abstract
TiN bulk and surface energy and hydrogen atom adsorption at three different sites have been studied using density functional theory (DFT) with local and non-local exchange–correlation functionals. Calculations of surface energies confirm the experimental findings that the (100) surface has the lowest and the (111) surface the highest surface energy, respectively. Adsorption of H on top of Ti atom is more favorable by 1.7 kcal/mol than on top of N atom and is in agreement with plane-wave calculations and experimental results available in the literature. We also discuss the surface diffusion scenario of H on the (100) surface of TiN.
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