Super-strong interactions between multivalent anions and graphene

doi:10.1088/1674-1056/abd396

Abstract Based on the density functional theory (DFT) calculations, we showed that the interactions between different valence anions (PO₄^3-, CH₃PO₄^2-, (CH₃)₂PO₄^-) and graphene significantly increased as the valence of anion increased from negative monovalence to negative trivalence. The adsorption energy of (CH₃)₂PO₄^- on the electron-rich graphene flake (C₈₄H₂₄) is -8.3 kcal/mol. The adsorption energy of CH₃PO₄^2- on the electron-rich graphene flake (C₈₄H₂₄) is -48.0 kcal/mol, which is about six times that of (CH₃)₂PO₄^- adsorption on electron-rich graphene flake (C₈₄H₂₄) and is even much larger than that of CO₃^2- adsorption on electron-deficient aromatic ring C₆F₆ (-28.4 kcal/mol). The adsorption energy of PO₄^3- on the electron-rich graphene flake (C₈₄H₂₄) is -159.2 kcal/mol, which is about 20 times that of (CH₃)₂PO₄^- adsorption on the graphene flake (C₈₄H₂₄). The super-strong adsorption energy is mainly attributed to the orbital interactions between multivalent anions and graphene. This work provides new insights for understanding the interaction between multivalent anions and π -electron-rich carbon-based nanomaterials and is helpful for the design of graphene-based DNA biosensor.

Keywords: graphene multivalent anions anion-π interaction density functional theory

Received: 19 October 2020
Revised: 19 November 2020
Accepted manuscript online: 15 December 2020

PACS:	81.05.ue	(Graphene)
	68.43.-h	(Chemisorption/physisorption: adsorbates on surfaces)
	31.15.E	(Density-functional theory)

Fund: Project supported by the National Natural Science Foundation of China for Outstanding Young Scholars (Grant No. 11722548), the China Postdoctoral Science Foundation (Grant No. 2019M651462), the National Natural Science Foundation of China (Grant No. U1932123), the Innovative Research Team of High-Level Local Universities in Shanghai, the Open Project of State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy and the Science and Technology Commission of Shanghai Municipality (Gant No. 19DZ2270200), the Deepcomp7000 and ScGrid of Supercomputing Center, Computer Network Information Center of the Chinese Academy of Sciences, the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase), the Shanghai Supercomputer Center of China, the High Performance Computing Platform of Shanghai University.

Corresponding Authors: ^†Corresponding author. E-mail: gsshi@shu.edu.cn

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Xing Liu(刘星) and Guosheng Shi(石国升) Super-strong interactions between multivalent anions and graphene 2021 Chin. Phys. B 30 046801

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