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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
Gao, Denglei1,2; Wang, Yanlei2; Kong, Jing2; Huo, Feng2; Wang, Sufan1; He, Hongyan2; Zhang, Suojiang2
2019-08-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:32Pages:17985-17992
AbstractAs 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.
DOI10.1039/c9cp01885a
Language英语
WOS KeywordHIGH-VOLTAGE ; LI ; INSERTION ; ANATASE ; THERMODYNAMICS ; INTERCALATION ; NANOPARTICLES ; DEPENDENCE ; MORPHOLOGY ; REDUCTION
Funding ProjectGeneral 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 Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationGeneral 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
WOS IDWOS:000481777100049
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/30599
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Sufan; He, Hongyan
Affiliation1.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
Recommended Citation
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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