Structural, electronic properties and chemical bonding in protonated lithium metallates Li2−x H x MO3 (M = Ti, Zr, Sn)

Abstract

Within density functional theory by an ab initio molecular dynamics method (SIESTA code) the features of structural, electronic properties and chemical bonding in lithium metallates Li2MO3 (M = Ti, Zr, Sn) are studied, as well as of their protonated forms Li2−xHxMO3 at all possible H+ → Li+ substitutions. With the use of the calculated crystal orbital overlap populations and the formation energies of Li2−xHxMO3 the most preferred H+ → Li+ substitutions in Li2MO3 metallates are discussed.