Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study
The Co doping effects on the interfacial strength of Sn electrode-collector interface for lithium-ion batteries are investigated by using first-principles calculations. The results demonstrate that by forming strong chemical bonds with interfacial Sn, Li, and Cu atoms, Co doping in the interface reg...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Journal Article |
| Language: | English |
| Published: |
AMER CHEMICAL SOC
2019
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/76237 |
| _version_ | 1848763647900254208 |
|---|---|
| author | Zhang, P. Wang, Y. Lei, W. Zou, Y. Jiang, W. Ma, Z. Lu, Chunsheng |
| author_facet | Zhang, P. Wang, Y. Lei, W. Zou, Y. Jiang, W. Ma, Z. Lu, Chunsheng |
| author_sort | Zhang, P. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The Co doping effects on the interfacial strength of Sn electrode-collector interface for lithium-ion batteries are investigated by using first-principles calculations. The results demonstrate that by forming strong chemical bonds with interfacial Sn, Li, and Cu atoms, Co doping in the interface region can enhance interfacial strengths and stabilities during lithiation. With doping, the highest strengths of Sn/Cu (1.74 J m-2) and LiSn/Cu (1.73 J m-2) interfaces are 9.4 and 17.7% higher than those of the corresponding interface systems before doping. Besides, Co doping can reduce interface charge accumulation and offset the decreasing interfacial strength during lithiation. Furthermore, the interfacial strength and electronic stability increase with rising Co content, whereas the increasing formation heat may result in thermodynamic instability. On the basis of the change of formation heat with Co content, an optimal Co doping content has been provided. |
| first_indexed | 2025-11-14T11:06:48Z |
| format | Journal Article |
| id | curtin-20.500.11937-76237 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:06:48Z |
| publishDate | 2019 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-762372019-09-09T01:03:18Z Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study Zhang, P. Wang, Y. Lei, W. Zou, Y. Jiang, W. Ma, Z. Lu, Chunsheng Science & Technology Technology Nanoscience & Nanotechnology Materials Science, Multidisciplinary Science & Technology - Other Topics Materials Science lithium-ion batteries electrode-collector lithiation Co doping interfacial strength first-principles study TOTAL-ENERGY CALCULATIONS LITHIUM ION BATTERIES PLANE-WAVE LI-SN ANODE MATERIALS 1ST PRINCIPLES ALLOY ANODES DOPED SNO2 LITHIATION PERFORMANCE The Co doping effects on the interfacial strength of Sn electrode-collector interface for lithium-ion batteries are investigated by using first-principles calculations. The results demonstrate that by forming strong chemical bonds with interfacial Sn, Li, and Cu atoms, Co doping in the interface region can enhance interfacial strengths and stabilities during lithiation. With doping, the highest strengths of Sn/Cu (1.74 J m-2) and LiSn/Cu (1.73 J m-2) interfaces are 9.4 and 17.7% higher than those of the corresponding interface systems before doping. Besides, Co doping can reduce interface charge accumulation and offset the decreasing interfacial strength during lithiation. Furthermore, the interfacial strength and electronic stability increase with rising Co content, whereas the increasing formation heat may result in thermodynamic instability. On the basis of the change of formation heat with Co content, an optimal Co doping content has been provided. 2019 Journal Article http://hdl.handle.net/20.500.11937/76237 10.1021/acsami.9b01418 English AMER CHEMICAL SOC restricted |
| spellingShingle | Science & Technology Technology Nanoscience & Nanotechnology Materials Science, Multidisciplinary Science & Technology - Other Topics Materials Science lithium-ion batteries electrode-collector lithiation Co doping interfacial strength first-principles study TOTAL-ENERGY CALCULATIONS LITHIUM ION BATTERIES PLANE-WAVE LI-SN ANODE MATERIALS 1ST PRINCIPLES ALLOY ANODES DOPED SNO2 LITHIATION PERFORMANCE Zhang, P. Wang, Y. Lei, W. Zou, Y. Jiang, W. Ma, Z. Lu, Chunsheng Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study |
| title | Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study |
| title_full | Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study |
| title_fullStr | Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study |
| title_full_unstemmed | Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study |
| title_short | Enhancement Effects of Co Doping on Interfacial Properties of Sn Electrode-Collector: A First-Principles Study |
| title_sort | enhancement effects of co doping on interfacial properties of sn electrode-collector: a first-principles study |
| topic | Science & Technology Technology Nanoscience & Nanotechnology Materials Science, Multidisciplinary Science & Technology - Other Topics Materials Science lithium-ion batteries electrode-collector lithiation Co doping interfacial strength first-principles study TOTAL-ENERGY CALCULATIONS LITHIUM ION BATTERIES PLANE-WAVE LI-SN ANODE MATERIALS 1ST PRINCIPLES ALLOY ANODES DOPED SNO2 LITHIATION PERFORMANCE |
| url | http://hdl.handle.net/20.500.11937/76237 |