First‐principle study of the properties in BaTiO3 and the electronic structure of H2O adsorption on BaTiO3. Issue 8 (24th December 2020)

• Record Type: Journal Article
• Authors: Wang, Jiao; Xing, Zhiguo; Lu, Zhenlin; Ding, Kaining; Wang, Haidou
• Is Part Of: International journal of quantum chemistry. Volume 121:Issue 8(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-12-24
• Subjects: adsorption -- BaTiO3 crystal -- electronic properties -- first‐principle calculation; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26576
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: The properties of BaTiO3 and the electronic structure of H2 O adsorption on BaTiO3 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 BaTiO3 and between the hydrogen of hydroxyl and the surface oxygen of BaTiO3 . The adsorption process of BaTiO3 adsorbing H2 O is a physical process and Δ H < 0, Δ S < 0. Abstract : In this work, the properties of the lead‐free piezoelectric ceramics BaTiO3 and BaTiO3 adsorbing H2 O were investigated by first‐principle calculations which based on density functional theory (DFT) under the correlation function of GGA and PBE.