Theoretical dopant screening and processing optimization for vanadium disulfide as cathode material for Li-air batteries: A density functional theory study
- Authors
- Woo, Jungwook; Sim, Eun Seob; Je, Minyeong; Choi, Heechae; Chung, Yong-Chae
- Issue Date
- Apr-2020
- Publisher
- ELSEVIER
- Keywords
- Li-air batteries; Carbon-free cathode; Vanadium disulfide; Anion-doping; Density functional theory; Thermodynamic modeling
- Citation
- APPLIED SURFACE SCIENCE, v.508, pp.1 - 6
- Indexed
- SCIE
SCOPUS
- Journal Title
- APPLIED SURFACE SCIENCE
- Volume
- 508
- Start Page
- 1
- End Page
- 6
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/1966
- DOI
- 10.1016/j.apsusc.2020.145276
- ISSN
- 0169-4332
- Abstract
- As a strategy to improve the catalytic performances of two-dimensional transition metal dichalcogenide materials, doping and defect engineering are widely used. However, it is extremely challenging to find proper new materials and doping/defect engineering conditions relying only on experimental trial-and-error. In this study, use of vanadium disulfide (VS2) was suggested as an effective cathode catalyst for Li-air batteries (LABs), under the condition of proper doping engineering to optimize electrochemical performances. To investigate the dopant screening and doping processing optimization of VS2, a theoretical concept, which combines first-principles calculations and thermodynamic modeling, was first derived and suggested. Through our approach, it is worth noting that F- and N-doping on H-VS2 shows superior overpotential properties (0.68 V and 0.76 V) than the carbon-based cathode and NH3 and O-2 as reactant for T-VS2, and N-2 and H-2 for H-VS2 are necessary to control the N doping on VS2. Our theoretical work provides the guideline for application of VS2 to cathode of LABs and leads to further insights for designing a new cathode materials based on two-dimensional materials.
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