Titanium carbide sheet: metallic 2D structure with intrinsic and high catalytic activity for the hydrogen evolution reaction

Abstract

Searching for a metallic material that possesses intrinsic and high catalytic activity is interesting for the hydrogen evolution reaction (HER) in the electrochemical reduction of water. In this work, via density functional theory, we identified a promising two-dimensional (2D) catalyst material, namely TiC (1 0 0) sheet, which is composed of two atomic layers. Phonon spectrum calculation shows that all vibrational modes of the TiC (1 0 0) sheet are real. Even at 1200 K, the geometrical structure of TiC (1 0 0) sheet is still well kept. Interestingly, TiC (1 0 0) sheet is metallic, which means that TiC (1 0 0) sheet can possess high conductivity. Moreover, the Gibbs free energy () of hydrogen on TiC (1 0 0) sheet at a low coverage is about 0.13 eV, which can be further optimized to an ideal value of 0 eV by introducing a strain. Besides, the effect of thickness on its catalytic activity is also assessed. We observed that TiC (1 0 0) sheet with a large thickness is also metallic. Calculated values of for four-layered and six-layered TiC (1 0 0) sheets at a moderate coverage can be about −0.06 and −0.04 eV, respectively. Our results highlight a new promising 2D catalyst material for the HER in the electrochemical reduction of water.