Premium
First‐principle study of the properties in BaTiO 3 and the electronic structure of H 2 O adsorption on BaTiO 3
Author(s) -
Wang Jiao,
Xing Zhiguo,
Lu Zhenlin,
Ding Kaining,
Wang Haidou
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26576
Subject(s) - adsorption , density functional theory , chemistry , enthalpy , hydrogen bond , oxygen , hydrogen , anisotropy , crystallography , thermodynamics , inorganic chemistry , computational chemistry , molecule , organic chemistry , physics , quantum mechanics
The properties of BaTiO 3 and the electronic structure of H 2 O adsorption on BaTiO 3 were investigated by using first principle calculations based on density functional theory. The calculated results show that the orbital hybridization between Ti and O is stronger than that between Ba and O. With the increase of energy, reflex points in the form of random fluctuation and the anisotropy of crystal clear. Enthalpy and heat capacity varies with temperature rise, while free energy fall. H bonds are formed between the hydrogen of water and the surface oxygen of BaTiO 3 and between the hydrogen of hydroxyl and the surface oxygen of BaTiO 3 . The adsorption process of BaTiO 3 adsorbing H 2 O is a physical process and Δ H < 0, Δ S < 0.