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Mn掺杂TiO2(101)提高锂空电池阴极催化活性的第一性原理研究 被引量:1
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作者 范华伟 秦圆 +4 位作者 杨影影 王月霖 王旭东 黄昊 姚曼 《中国科学:化学》 CAS CSCD 北大核心 2019年第6期899-905,共7页
本文基于密度泛函理论对TiO2(101)和MnxTi1-xO2(101)作为锂空电池阴极催化材料进行了研究,发现其表面能够生成两种不同结构的Li2O2,进一步地研究了其中最稳定的生成结构并通过计算锂空电池首次充放电过程中的过电势来评价催化性能.结果... 本文基于密度泛函理论对TiO2(101)和MnxTi1-xO2(101)作为锂空电池阴极催化材料进行了研究,发现其表面能够生成两种不同结构的Li2O2,进一步地研究了其中最稳定的生成结构并通过计算锂空电池首次充放电过程中的过电势来评价催化性能.结果表明,Mn掺杂进入TiO2(101)对充放电的过电势均有降低作用,深入分析发现掺杂Mn对TiO2促进阴极催化反应的本质因素源于掺杂原子Mn的d态轨道的分布以及其平均能量.掺杂原子的d态轨道在费米能级处的峰态诱导了附近O的p态轨道,二者共同作用在MnxTi1-xO2(101)的总态密度的费米能级处形成多个新峰,改变了催化剂的导电方式.此外,由于掺杂原子Mn的d态轨道的平均能量高于Ti原子,使得O的p态轨道受到更多的激发,促使在Mn掺杂原子附近的氧空位形成能降低,为放电过程阴极催化反应的氧还原提供了更多的活性位点并且有利于氧气的吸附与还原. 展开更多
关键词 过电势 d态轨道 氧空位 活性位点 锂空电池
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Eigenvector-based analysis of cluster synchronization in general complex networks of coupled chaotic oscillators
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作者 huawei fan Ya Wang Xingang Wang 《Frontiers of physics》 SCIE CSCD 2023年第4期321-335,共15页
Whereas topological symmetries have been recognized as crucially important to the exploration of synchronization patterns in complex networks of coupled dynamical oscillators,the identification of the symmetries in la... Whereas topological symmetries have been recognized as crucially important to the exploration of synchronization patterns in complex networks of coupled dynamical oscillators,the identification of the symmetries in largesize complex networks remains as a challenge.Additionally,even though the topological symmetries of a complex network are known,it is still not clear how the system dynamics is transited among different synchronization patterns with respect to the coupling strength of the oscillators.We propose here the framework of eigenvector-based analysis to identify the synchronization patterns in the general complex networks and,incorporating the conventional method of eigenvalue-based analysis,investigate the emergence and transition of the cluster synchronization states.We are able to argue and demonstrate that,without a prior knowledge of the network symmetries,the method is able to predict not only all the cluster synchronization states observable in the network,but also the critical couplings where the states become stable and the sequence of these states in the process of synchronization transition.The efficacy and generality of the proposed method are verified by different network models of coupled chaotic oscillators,including artificial networks of perfect symmetries and empirical networks of non-perfect symmetries.The new framework paves a way to the investigation of synchronization patterns in large-size,general complex networks. 展开更多
关键词 cluster synchronization complex networks network symmetry coupled oscillators
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