IX.18.Effect of water on the stability and electronic properties of the monolayer HfS2 скачать в хорошем качестве

IX.18.Effect of water on the stability and electronic properties of the monolayer HfS2

Titre Complet : Effect of water on the stability and electronic properties of the monolayer HfS2 from functional density calculations. NOM et prénom : Bouheddadj amina Courriel : bouheddadjamina1@gmail.com Affiliation : Laboratoire de physique théorique , université Abou Baker Belkaid , TLEMCEN Résumé : The interaction of water with solid surfaces is a subject of research in various fields, including meteorology, geology, electrochemistry, solar energy conversion, corrosion chemistry, and heterogeneous catalysts. We present in this work a comparative study of the mechanisms of adsorption and dissociation of water in terms of thermodynamic stability on the two-dimensional hafnium disulfide (HfS2) monolayer. We used detailed ab initio calculations within the framework of functional density theory (DFT) to study the structural and electronic properties of the HfS2 monolayer. The results from phonon calculations show that the HfS2 monolayer is dynamically stable in its Trigonal (1T) structure. The use of Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) permits us to approach the experimental band gap value. The geometries and active sites of water adsorption in terms of thermodynamic stability were examined. In addition, the energies of adsorption of H2O on the HfS2 substrate for the trigonal phase were also calculated. Our results show that the H2O molecules have a stronger reaction with the HfS2 substrate. We think that HfS2 monolayer could be a good candidate for gas sensing in presence of water.