Substrate-dependant chemical stability and conductivity of LaNiO3−x thin films

Hsiao, Chun Lung; Qi, Xiaoding

doi:10.1016/j.tsf.2012.05.049

Cited by 6 publications

(1 citation statement)

References 16 publications

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“…Kleperis et al [9] focused on the discharge capacity of LaNiO 3 , which was also 360 mAh/g, according to theoretical works. Hsiao and Qi [10] reported that thin films of LaNiO 3– x had good electrical conductivity when the sintering temperature was 600 °C; and the epitaxial films, particularly under tensile strain, presented higher stability. Although the discharge capacity of LaNiO 3 is less than that of LaFeO 3 , LaNiO 3 has better conductivity [11,12].…”

Section: Introductionmentioning

confidence: 99%

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

Pan

Chen

et al. 2017

Materials

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The adsorption of H2 on LaNiO3 was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001)/H2 systems were calculated and indicated through the calculated surface energy that the (001) surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we found that there were three types of adsorption on the surface. First, H2 molecules completely dissociate and then tend to bind with the O atoms, forming two –OH bonds. Second, H2 molecules partially dissociate with the H atoms bonding to the same O atom to form one H2O molecule. These two types are chemical adsorption modes; however, the physical adsorption of H2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2 molecule and the surface O atom, we found that the interaction between H2O and the (001) surface was weaker, thus, H2O was easier to separate from the surface to create an O vacancy. On the (001) surface, a supercell was constructed to accurately study the most stable adsorption site. The results from analyses of the charge population; electron localization function; and density of the states indicated that the dissociated H and O atoms form a typical covalent bond and that the interaction between the H2 molecule and surface is mainly due to the overlap-hybridization among the H 1s, O 2s, and O 2p states. Therefore, the conductivity of LaNiO3(001)/H2 is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface.

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