Thermodynamic stability of LaMnO 3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst
Thermodynamic stability of LaMnO 3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst
复制标题
LaMnO 3 及其竞争氧化物的热力学稳定性：碱性燃料电池催化剂的混合密度泛函研究
DOI：
10.1103/physrevb.84.085137
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发表时间：
2011
影响因子：
3.7
通讯作者：
Ahmad E
中科院分区：
文献类型：
--
作者：
Ahmad E
The phase stability of LaMnOwith respect to its competing oxides is studied using hybrid-exchange density functional theory (DFT) as implemented incrystal09. The underpinning DFT total-energy calculations are embedded in a thermodynamic framework that takes optimal advantage of error cancellation within DFT. It has been found that by using theab initiothermodynamic techniques described here, the standard Gibbs formation energies can be calculated to a significantly greater accuracy than was previously reported (a mean error of 1.6% with a maximum individual error of3.0%). This is attributed to both the methodology for isolating the chemical potentials of the reference states, as well as the use of the Becke, three-parameter, Lee-Yang-Parr (B3LYP) functional to thoroughly investigate the ground-state energetics of the competing oxides.
