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

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.