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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 Publication | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| ISSN | 1463-9076 |
| Volume | 21Issue:32Pages:17985-17992 |
| Abstract | 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. |
| DOI | 10.1039/c9cp01885a |
| Language | 英语 |
| WOS Keyword | HIGH-VOLTAGE ; LI ; INSERTION ; ANATASE ; THERMODYNAMICS ; INTERCALATION ; NANOPARTICLES ; DEPENDENCE ; MORPHOLOGY ; REDUCTION |
| Funding Project | 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 Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | 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 |
| WOS ID | WOS:000481777100049 |
| Publisher | ROYAL SOC CHEMISTRY |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/30599 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Wang, Sufan; He, Hongyan |
| Affiliation | 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 |
| 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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