Mercuric chloride adsorption on sulfur-containing BC2N nanotube: toward HSAB concept

Electronic sensitivity of pristine and sulfur-containing BC₂N nanotubes to mercuric chloride (HgCl₂) molecule was investigated by utilizing density functional theory. It was found that HgCl₂ is weakly adsorbed on the tube, releasing energy of 6.4–8.1 kcal/mol, and electronic properties of the tube are not significantly changed. To overcome this problem, carbon atoms of the tube were substituted by sulfur atom. Of interest are sulfur derivative functional adsorbents because of their strong affinity toward mercury. This observation may be explained based on the Pearson’s hard–soft acid–base theory. It was demonstrated that the S-doped tube can not only strongly adsorb the HgCl₂ molecule, but also may effectively detect its presence due to drastic increment of the tube electrical conductivity.