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Reversible lewisite adsorption/desorption on the transition-metal-doped graphene: first-principle calculations

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Abstract

Arsenical compound lewisite was developed as a potent chemical warfare agent in the blister agent class and later abandoned in the war areas. Exposure to lewisite can cause serious damage to human skin, eyes, and respiratory tract. Consequently, it is essential to develop materials that can detect and remove abandoned lewisite efficiently. In the present work, we investigated the ability of transition-metals-doped (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) graphene (TM/G) to eliminate lewisite using density functional theory. The adsorption geometry, adsorption energy, charge transfer, density of states, and UV spectra of the adsorption system of lewisite on TM/G (L@TM/G) were calculated and analyzed. Computational results demonstrate the presence of a strong chemical interaction between TM/G substrate and the lewisite molecule. More importantly, the adsorption of lewisite on TM/G can be tuned by introducing an electric field with proper direction and intensity, resulting in reversible adsorption/desorption. Furthermore, the electronic and optical properties of TM/G significantly change following the lewisite adsorption, rendering TM/G a promising material for the detection of lewisite. Herein, we suggest TM/G as a potential sensor and renewable adsorbent for lewisite.

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Supplementary material is available at https://doi.org/10.1007/s11164-023-05022-6.

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Funding

This research was supported by National Natural Science Foundation of China (Nos: 22279014, 21876202 and 21177158).

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Authors and Affiliations

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, National and Local United Engineering Lab for Power Battery, Northeast Normal University, Changchun, 130024, Jilin, People’s Republic of China

    Zhenhua Liu & Hao Sun

  2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, Jilin, People’s Republic of China

    Huiling Liu

  3. School of Chemical and Biomolecular Science, Southern Illinois University Carbondale, Carbondale, IL, 62901, USA

    Domoina Holiharimanana

  4. State Key Lab NBC Protect for Civilian, Beijing, 102205, People’s Republic of China

    Haitao Wang

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  1. Zhenhua Liu
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  5. Hao Sun
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Contributions

ZL wrote the main manuscript text and prepared all the figures. DH reviewed manuscript and improved writing. Dr. HL and Dr. HW took part in the discussion of the results. Dr. HS provided the whole supervision. All the authors reviewed the manuscript.

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Correspondence to Hao Sun.

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Liu, Z., Liu, H., Holiharimanana, D. et al. Reversible lewisite adsorption/desorption on the transition-metal-doped graphene: first-principle calculations. Res Chem Intermed 49, 2875–2887 (2023). https://doi.org/10.1007/s11164-023-05022-6

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