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First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries

文献类型：期刊论文

作者Gao, Denglei1,2; Wang, Yanlei2; Kong, Jing2; Huo, Feng2; Wang, Sufan1; He, Hongyan2; Zhang, Suojiang2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2019-08-28
卷号21期号:32页码:17985-17992
ISSN号1463-9076
DOI10.1039/c9cp01885a
英文摘要As a promising anode material, TiO2(B) has attracted much attention in recent years due to its high power and capacity performances. First-principles calculations are performed here to reveal the electronic properties and the transport of lithium (Li) in the bulk TiO2(B) with and without atomic doping. It is found that a 4-fold coordinated O atom has the lowest formation energy and the smallest bandgap and is the atom that most easily forms an O-vacancy (O-v). In this work, a series of p-type (N, P, As), n-type (F, Cl, Br), and isoelectronic (S, Se, Te) dopants in TiO2(B) are studied. For n-type dopants, the substitution of the F atom has no significant effect on the electronic structure, which results in the lowest formation energy. This result demonstrates that the F atom can provide high intrinsic stability. Analysis of the insertion process of Li in doped TiO2(B) shows that N-doping is the most competitive choice because it not only introduces a lower bandgap of TiO2(B) but it also has the highest binding energy with Li. The advantage of N-doping is derived from the self-compensation effect. Also, three possible transport paths of Li in TiO2(B) were studied via the CI-NEB method. The results show that the energy barrier of all diffusion paths of F doping is lower than that of pure TiO2(B), where path 2 along the b-axis channel has the lowest energy (0.32 eV). This study is expected to shed some light on the electronic structures of TiO2(B) and the transport properties of Li in it.
WOS关键词HIGH-VOLTAGE ; LI ; INSERTION ; ANATASE ; THERMODYNAMICS ; INTERCALATION ; NANOPARTICLES ; DEPENDENCE ; MORPHOLOGY ; REDUCTION
资助项目General Program of National Natural Science Foundation of China[21776278] ; Beijing Natural Science Foundation[2184124] ; Youth Innovation Promotion Association CAS[2017066] ; National Key Research and Development Program of China[2016YFB0100303]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000481777100049
出版者ROYAL SOC CHEMISTRY
资助机构General Program of National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Youth Innovation Promotion Association CAS ; National Key Research and Development Program of China
源URL[http://ir.ipe.ac.cn/handle/122111/30598]  
专题中国科学院过程工程研究所
通讯作者Wang, Sufan; He, Hongyan
作者单位1.Anhui Normal Univ, Coll Chem & Mat Sci, Key Lab Funct Mol Solids, Anhui Lab Mol Based Mat,Minist Educ, Wuhu 241000, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,CAS Key La, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Gao, Denglei,Wang, Yanlei,Kong, Jing,et al. First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(32):17985-17992.
APA Gao, Denglei.,Wang, Yanlei.,Kong, Jing.,Huo, Feng.,Wang, Sufan.,...&Zhang, Suojiang.(2019).First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(32),17985-17992.
MLA Gao, Denglei,et al."First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.32(2019):17985-17992.

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来源：过程工程研究所

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