Quinone functionalized highly porous polymer as cathode material for Mg ion batteries: A DFT study

Khan，Adnan Ali1,2; Muhammad，Imran3; Ahmad，Rashid1,2; Ahmad，Iftikhar1,4; Ullah，Najeeb5

2023-10-01

10.1016/j.jpowsour.2023.233358

Journal of Power Sources   Impact Factor & Quartile

0378-7753

1873-2755

Magnesium ion batteries (MIBs) are one of the vital strategies for the next-generation energy needs and computational simulations can accelerate this search many folds. In this paper, we suggest a novel cathode material, quinone functionalized hexahydroxytriphenylene (HHTP) and diphenylbutadiynebis (boronic acid) (DPB) based porous polymer (QHHTP-DPB), for Mg-ion batteries. The material is stable with highly porous structure and strong affinities for Mg ions to attach to C=O sites of the quinone rings. The single unit of the polymer layer can be fully loaded with Mg ions at various active sites exhibiting a specific theoretical-capacity of 720.48 mAhg and positive low open-circuit voltage of 0.39 V. No structural variation is observed in QHHTP-DPB and a larger decrease in the HOMO-LUMO gap occurs after Mg ions adsorption onto the polymer, reflecting the better cycling performance and high capacity for Mg ion batteries. These results show that our designed quinone functionalized HHTP-DPB porous polymer could be a futuristic cathode material for MIBs and needs further theoretical and experimental investigations.

Cathode material Density functional theory Magnesium ion batteries Open-circuit voltage QHHTP-DPB Theoretical capacity

SCI

English

Others

Higher Education Commision, Pakistan[20-14688/NRPU/R&D/HEC/2021 2021];

Chemistry ; Electrochemistry ; Energy & Fuels ; Materials Science

Chemistry, Physical ; Electrochemistry ; Energy & Fuels ; Materials Science, Multidisciplinary

WOS:001037493000001

ELSEVIER

MATERIALS SCIENCE

2-s2.0-85164213818

Scopus

1.Department of Chemistry,University of Malakand,Pakistan
2.Center for Computational Materials Science,University of Malakand,Pakistan
3.Department of Chemistry and Guangdong Provincial,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China
4.Vice-Chancellor Gomal University,Dera Ismail Khan,Pakistan
5.US-Pakistan Center for Advanced Studies in Energy,University of Engineering and Technology,Peshawar,Pakistan

Khan，Adnan Ali,Muhammad，Imran,Ahmad，Rashid,et al. Quinone functionalized highly porous polymer as cathode material for Mg ion batteries: A DFT study[J]. Journal of Power Sources,2023,580.

Khan，Adnan Ali,Muhammad，Imran,Ahmad，Rashid,Ahmad，Iftikhar,&Ullah，Najeeb.(2023).Quinone functionalized highly porous polymer as cathode material for Mg ion batteries: A DFT study.Journal of Power Sources,580.

Khan，Adnan Ali,et al."Quinone functionalized highly porous polymer as cathode material for Mg ion batteries: A DFT study".Journal of Power Sources 580(2023).