The first-principle study oleic acid/hydrazine exciting the growth of TiO2 (100) crystal face

Surfactants play an important role in controlling the growth of nanostructures. Previous experiments have shown that oleic acid and hydrazine hydrate can control the growth of titanium dioxide (TiO2) crystal surface. In this paper, in order to explain the mechanism of action, a calculation model of hydroxyl group (-OH) adsorption, esterification and hydrazinolysis on the anatase TiO2 crystal face is established using Materials Studio and first principles. The status density before and after -OH adsorption on (100), (110) and (001) faces and the energy barrier for esterification and hydrazinolysis in the anatase TiO2 crystal are obtained by calculation. This way, the theoretical numerical analysis is done on the mechanism of oleic acid/hydrazine hydrate exciting the anatase TiO2 (100) crystal growth. The results indicate that the (100) face has the maximum peak of status density, the most electrons in number and the easiest bonding and -OH adsorption after it adsorbs -OH. In esterification on the (100) face, centered reaction energy barrier and moderate esterification were observed. However, in hydrazinolysis on the (100) face, the lowest reaction energy barrier, the easiest hydrazinolysis and the most easily exposed face were observed, thus, making TiO2 grow preferentially on this face. Finally, anatase TiO(2 )nanowire structure comes into being on this face.