Journal
JOURNAL OF MATERIALS SCIENCE
Volume 50, Issue 4, Pages 1701-1709Publisher
SPRINGER
DOI: 10.1007/s10853-014-8731-0
Keywords
-
Categories
Funding
- Natural Science Foundation of China [21103164, 21273224, 21103165]
Ask authors/readers for more resources
Rare earth and alkaline earth metal perovskites with general formula ABO(3) have attracted much attention as electrocatalysts for state-of-the-art fuel cells, and catalysts for hydrogen generation and hydrocarbons oxidation. Tuning the ion conductivity through doping A and B and subsequent formation of oxygen vacancies is essential for the performance of perovskites materials. To provide insights into factors that affect stability of oxygen vacancies and understand the origin of the activity of doped perovskite materials, we investigate the structure and energetics of cubic ABO(3) perovskites (A = La and/or Be, Mg, Ca, Sr, Ba; B = Ti, V, Cr, Mn, Fe, Co, and Ni) using density functional theory calculations. It is found that the lattice constant of ABO(3) generally increases as the ionic radius of A and B; the bulk formation energy of ABO(3) is decomposed into the ionization energy and lattice energy, which depend on the ionic radius and valence. The trend of bulk formation energy corresponds to that of ionization energy at a given ionic valence, while corresponds to that of lattice energy as doping La by alkali earth metals with lower valence. There exists a good linear relationship between the bulk formation energy and oxygen vacancy formation energy. This work provides an understanding toward the origin of the activity of perovskites at the atomic level.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available