Adsorption of tetrachloroaluminate on graphene quantum dots

Name: Fadjar Mulya

Organization : Chulalongkorn University. Faculty of Science

Name: Vudhichai Parasuk

Organization : Chulalongkorn University. Faculty of Science

Email : Vudhichai.P@chula.ac.th

keyword: Metal ion battery

LCSH: Metal ions

; Tetrachloroaluminate

LCSH: Graphene

; Graphene quantum dots

Abstract: The important thing in the mechanism of aluminum ion battery is the fast adsorption of tetrachloroaluminate AlCl4- on intercalation sites of bulk graphite which can increase the efficiency and lifetime of the battery. In this study, we modeled graphene quantum dots (GQDs) as cathode material. For the adsorption of [AlCl4]-, coronene (C24H12) was used as the model of GQDs with three types of adsorption sites and standing positions. The charge of GQDs was modified to be 0 and 1 for discharging and charging conditions. The distance between chlorine atom and carbon atom on GQDs was found to be 3.08-3.40 a. The most stable structure which adsorbed [AlCl4]- on GQDs is C1 pattern in the charging condition at the hollow site. In this structure, the adsorption energy is -65.05 kcal per mol and the distance between chlorine atom and carbon atom is 3.29 A. GQDs can thus be recommended as a cathode material for aluminum ion battery

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2019

Modified: 2019-10-11

Issued: 2019-10-11

บทความ/Article

application/pdf

BibliograpyCitation : In Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn. Pure and Applied Chemistry International Conference 2019 (PACCON 2019) (H110-115). Bangkok : Mahidol University

eng

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