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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cation Environment of BaCeO_3-Based Protonic Conductors: A Computational Study
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Cation Environment of BaCeO_3-Based Protonic Conductors: A Computational Study

机译：BaCeO_3基质子导体的阳离子环境：计算研究。

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Geometry calculations were performed on pure BaCeO_3 fragments and on Y- and In-doped derivatives. HF and DFT approaches were used to investigate monoclinic and orthorhombic structures. The computational methods, structural models, and electronic structure investigation protocols were tuned taking into consideration and balancing the consistency of the results against the computational cost. The calculated structures and energetics parameter, as well as the detailed orbital analysis performed on the corresponding BaCeO_3 derivatives allowed us to explain experimental findings and to develop a procedure to study the cationic octahedral environment of doped X:BaCeO_3 (X = Y, In) and undoped BaCeO_3 protonic conductors useful to interpret experimental results and hopefully to design new experimental approaches. In detail, distances and angles of the studied materials are easily captured in the frame of the HF paradigm even by using low-level ECP basis sets. While, pure electronic-based approaches, involving the investigation of the Partial Density of States resulting from the C-Squared Population Analysis, show that the dopant species must leave unchanged, or even decrease, the local basicity of the oxygen octahedral environment in order to increase the conductivity of the BaCeO_3 derivatives. Whereas local structural changes that are not related to the basicity above affect to a less, if not null, extent the conductivity of the same derivatives.
机译：对纯BaCeO_3片段以及Y和In掺杂的衍生物进行了几何计算。 HF和DFT方法用于研究单斜和正交结构。计算方法，结构模型和电子结构研究协议进行了调整，考虑到了结果的一致性和计算成本之间的平衡。计算的结构和能量学参数，以及对相应的BaCeO_3衍生物进行的详细轨道分析，使我们能够解释实验结果，并开发出研究掺杂X：BaCeO_3（X = Y，In）的阳离子八面体环境的方法，未掺杂的BaCeO_3质子导体可用于解释实验结果，并有望设计新的实验方法。详细地说，即使使用低级ECP基集，也可以轻松地在HF范例框架中捕获所研究材料的距离和角度。而纯电子方法（涉及对C平方人口分析得出的国家部分密度进行的研究）表明，掺杂物种类必须保持不变，甚至降低氧八面体环境的局部碱性，以便增加BaCeO_3衍生物的电导率。与上述碱度无关的局部结构变化对相同衍生物的电导率影响较小（如果不是零的话）。

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