Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
J Chem Phys. 2012 Aug 28;137(8):084703. doi: 10.1063/1.4746117.
Trends in the dissociative oxygen adsorption energy and oxygen vacancy formation energy on cubic LaBO(3) and SrBO(3) perovskite (001) surfaces (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were examined using density functional theory in the generalized gradient approximation. The effects of strain were found to be small compared to the effects of d-band filling and oxidations state. Electronic structure descriptors such as the d-band center of the B-atom were identified for trends in the dissociative oxygen adsorption energy and for the oxygen vacancy formation energy. A chemical correlation between these two reaction energies was also identified showing the trends in these reaction energies are not independent of each other.
使用广义梯度近似的密度泛函理论研究了立方 LaBO(3) 和 SrBO(3) 钙钛矿（001）表面上的离解氧吸附能和氧空位形成能的趋势及其对应变、d 带填充和氧化态的依赖性，其中 B = Sc、Ti、V、Cr、Mn、Fe、Co、Ni 和 Cu。与 d 带填充和氧化态的影响相比，应变的影响较小。确定了 B 原子的 d 带中心等电子结构描述符，用于研究离解氧吸附能和氧空位形成能的趋势。还确定了这两种反应能之间的化学相关性，表明这两种反应能的趋势不是相互独立的。
