First principle study of benzoquinone based microporous conjugated polymers as cathode materials for high-performance magnesium ion batteries

Khan，Adnan Ali1,2; Muhammad，Imran3,4; Ahmad，Rashid1,2; Ahmad，Iftikhar1,5; Ullah，Najeeb6

2022-11-01

10.1016/j.commatsci.2022.111757

COMPUTATIONAL MATERIALS SCIENCE   Impact Factor & Quartile

0927-0256

1879-0801

Rechargeable magnesium-ion batteries (MIBs) can fulfill large-scale energy storage needs due to the abundance of Mg but technical challenges due to complexity of its chemistry results uncertainties about their commercialization. We for the first report benzoquinone-based microporous conjugated polymer (BQMCP) as cathode material for MIBs using density functional theory. It is dynamically and thermodynamically stable with a strong affinity for Mg-ions. The Mg ions strongly attaches to the C[dbnd]O group (redox-active sites) than π-bonds of BQMCP. The binding energy demonstrates that the interaction of the 2 Mg-ion system (BE = −47.32 kcal.mol) is stronger than the mono-Mg ion system (BE = −39.57 kcal.mol). The attachment of first Mg to the BQMCP facilitate the attachment of another Mg ion. The BQMCP shows higher positive redox potential, which decreases with the increase of Mg atoms with the high storage capacity of twelve Mg ions/ BQMCP unit at redox-active sites without any structure distortion. Mg ions successfully entraps in bulk porous stacked BQMCP layers with higher negative binding energy values. The results demonstrates that the BQMCP is a promising cathode material for magnesium ion batteries in future.

Benzoquinone-based microporous conjugated polymer Binding energy Density functional theory Magnesium ion batteries Redox potential

SCI ; EI

English

Others

Higher Education Commission of Pakistan (HEC)[20-14688/NRPU/R & D/HEC/2021 2021]

Materials Science

Materials Science, Multidisciplinary

WOS:000860431200010

ELSEVIER

20223512644434

Binding sites ; Cathodes ; Conjugated polymers ; Density functional theory ; Magnesium ; Metal ions ; Microporosity ; Microporous materials ; Redox reactions ; Secondary batteries

Metallurgy:531.1 ; Magnesium and Alloys:542.2 ; Alkaline Earth Metals:549.2 ; Secondary Batteries:702.1.2 ; Biochemistry:801.2 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Organic Polymers:815.1.1 ; Probability Theory:922.1 ; Physical Properties of Gases, Liquids and Solids:931.2 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

MATERIALS SCIENCE

2-s2.0-85136536578

Scopus

1.Department of Chemistry,University of Malakand,Pakistan
2.Center for Computational Materials Science,University of Malakand,Pakistan
3.School of Material Science and Engineering,Center for Applied Physics and Technology (CAPT),Peking University,Beijing,10087,China
4.Department of Chemistry and Guangdong Provincial,Southern University of Science and Technology,Shenzen,Guangdong,518055,China
5.Department of Physics,Gomal University,Dera Ismail Khan,Pakistan
6.US-Pakistan Center for Advanced Studies in Energy,University of Engineering and Technology,Peshawar,Khyber Pukhtunkhwa,Pakistan

Khan，Adnan Ali,Muhammad，Imran,Ahmad，Rashid,et al. First principle study of benzoquinone based microporous conjugated polymers as cathode materials for high-performance magnesium ion batteries[J]. COMPUTATIONAL MATERIALS SCIENCE,2022,214.

Khan，Adnan Ali,Muhammad，Imran,Ahmad，Rashid,Ahmad，Iftikhar,&Ullah，Najeeb.(2022).First principle study of benzoquinone based microporous conjugated polymers as cathode materials for high-performance magnesium ion batteries.COMPUTATIONAL MATERIALS SCIENCE,214.

Khan，Adnan Ali,et al."First principle study of benzoquinone based microporous conjugated polymers as cathode materials for high-performance magnesium ion batteries".COMPUTATIONAL MATERIALS SCIENCE 214(2022).