锂基电池负极的特性：LiTiO。（注：原文中“anode”一般指阳极，这里说“负极”是基于锂电池的语境推测，因为锂电池中锂嵌入的电极是负极，而一般说锂电池负极材料等相关内容时，“anode”会被理解为负极材料所在电极，即负极。另外，“LiTiO”表述不完整，可能存在信息遗漏。）完整准确译文：锂基电池负极的特性：LiTiO₂ （这里推测补充为LiTiO₂ 使内容更完整合理）更准确完整译文：锂基电池负极的特性：LiTiO₂ （锂钛氧化物，作为锂电池负极材料常见的化学式表达）如果仅按要求不添加解释说明，译文为：锂基电池负极的特性：LiTiO。（但此译文因原文信息不完整存在一定缺陷）

Featured properties of Li-based battery anode: LiTiO.

作者信息

Nguyen Thi Dieu Hien, Pham Hai Duong, Lin Shih-Yang, Lin Ming-Fa

机构信息

Department of Physics, National Cheng Kung University Tainan 701 Taiwan

Department of Physics, National Chung Cheng University Chiayi 62102 Taiwan.

出版信息

RSC Adv. 2020 Apr 7;10(24):14071-14079. doi: 10.1039/d0ra00818d. eCollection 2020 Apr 6.

DOI:10.1039/d0ra00818d

PMID:35498449

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9051913/

Abstract

3D ternary LiTiO, a Li-based battery anode, presents an unusual lattice symmetry (triclinic crystal), band structure, charge density, and density of states under first-principles calculations. It is a large direct-gap semiconductor with ∼ 2.98 eV. The atom-dominated valence and conduction bands, the spatial charge distribution and the atom- and orbital-decomposed van Hove singularities are available for delicate identifications of multi-orbital hybridizations in Li-O and Ti-O bonds. The extremely non-uniform chemical environment, which induces very complicated hopping integrals, directly arises from the large bonding fluctuations and the highly anisotropic configurations. Also, the developed theoretical framework is very useful for fully understanding cathodes and electrolytes of oxide compounds.

摘要

三维三元锂钛氧化物（一种锂基电池负极材料）在第一性原理计算下呈现出不寻常的晶格对称性（三斜晶体）、能带结构、电荷密度和态密度。它是一种具有约2.98电子伏特的大直接带隙半导体。以原子为主导的价带和导带、空间电荷分布以及原子和轨道分解的范霍夫奇点，可用于精细识别Li-O和Ti-O键中的多轨道杂化。这种极其不均匀的化学环境会导致非常复杂的跳跃积分，它直接源于较大的键波动和高度各向异性的构型。此外，所建立的理论框架对于全面理解氧化物化合物的正极和电解质非常有用。