Universität zu Köln

Woo, Jungwook, Sim, Eun Seob, Je, Minyeong, Choi, Heechae ORCID: 0000-0002-9390-6607 and Chung, Yong-Chae (2020). Theoretical dopant screening and processing optimization for vanadium disulfide as cathode material for Li-air batteries: A density functional theory study. Appl. Surf. Sci., 508. AMSTERDAM: ELSEVIER. ISSN 1873-5584

Full text not available from this repository.

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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Woo, Jungwook UNSPECIFIED UNSPECIFIED UNSPECIFIED Sim, Eun Seob UNSPECIFIED UNSPECIFIED UNSPECIFIED Je, Minyeong UNSPECIFIED UNSPECIFIED UNSPECIFIED Choi, Heechae UNSPECIFIED orcid.org/0000-0002-9390-6607 UNSPECIFIED Chung, Yong-Chae UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-339538
DOI:	10.1016/j.apsusc.2020.145276
Journal or Publication Title:	Appl. Surf. Sci.
Volume:	508
Date:	2020
Publisher:	ELSEVIER
Place of Publication:	AMSTERDAM
ISSN:	1873-5584
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GENERALIZED GRADIENT APPROXIMATION; OXYGEN REDUCTION REACTION; CARBON-FREE CATHODE; LI-O-2 BATTERIES; DOPED GRAPHENE; LITHIUM; TRANSITION; EVOLUTION; CATALYSTS; 1ST-PRINCIPLES Multiple languages Chemistry, Physical; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/33953