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

Abstract Arsenical compound lewisite was developed to be a potent chemical warfare agent in the blister agent class and was abandoned in the war areas. Exposure to lewisite can cause serious damage to human’s skin, eyes and respiratory tract. Therefore, it is essential for scientific researchers to design materials that can detect and remove the abandoned lewisite efficiently. In the present work, the potential of transition metals doped (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) graphene (TM/G) to eliminate lewisite is investigated by the first-principles calculations based on density functional theory. The adsorption geometry, adsorption energy, charge transfer, density of states and UV spectra of adsorption system of lewisite on TM/G (L@TM/G)are calculated and analyzed. Computational results demonstrate that there is a strong chemical interaction between TM/G substrate and lewisite molecule. More importantly, the adsorption of lewisite on TM/G can be regulated by introducing an electric field with proper direction and intensity, and therefore the reversible adsorption/desorption can be achieved. In addition, the electronic and optical properties of TM/G change significantly after lewisite adsorption, making TM/G promising to detect lewisite agent. The work predicts that TM/G is a potential sensor and renewable adsorbent for lewisite.