▎ 摘　　要

The rapid and precise detection of chemical warfare is of great interest for chemists due to their use against humankind in several wars. In this research, we studied the adsorption process of cyanogen chloride (CICN) as a very poisonous chemical warfare on the pristine, B, Al, Ga, Si, and Ge doped graphene sheet. During the adsorption, CICN molecule is approached form its N head to the graphene. By replacing the carbon atoms with B, Al and Ga, the CICN creates a strong chemical bond with doped atom and thus, the work function is considerably reduced, demonstrating an acceptable sensibility, however against the good adsorption energy, existence of chemical adsorption caused to prolong the desorption process. Replacing a Si atom on graphene sheet, creates a physical adsorption with CICN molecule. However, Fermi level of energy is significantly shifted to the higher energy and therefore the work function is considerably decreased. So, the electron emission greatly enhances which can be turned to an electronic noise. Adsorption of CICN on Ge-doped graphene causes to a slight increase in work function which is unfavorable. Therefore, the Si-doped graphene is a promising work function-type nanosensors for CICN detection. (C) 2019 Elsevier B.V. All rights reserved.