A framework for optimizing oxygen vacancy formation in doped perovskites
Computers & Chemical Engineering(2019)
摘要
•Framework for evaluating the effect of substitutional doping a perovskite lattice.•Computation of oxygen excess energy via density functional theory, and use of these results to inform a structure-function relationship for the bulk material.•Derivation of a mathematical optimization model for rigorous optimal material design.•Novel perovskite patterns that are likely to perform highly in applications.
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关键词
Oxygen carriers,Chemical looping combustion,Density functional theory,Optimization,Mathematical modeling
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