DFT-based adsorption studies of CNCl, HCN, and NH3 on metal-doped diamane

Abstract

Density functional theory was used to comprehensively investigate the adsorption of cyanogen chloride (CNCl), hydrogen cyanide (HCN), and ammonia (NH3) by metal-doped diamanes. Because the weak gas adsorption ability of pure diamane renders it unsuitable for use as a gas sensor, the adsorption performance thereof was enhanced by doping with alkaline earth and transition metals. The adsorption capacities of monometallic-doped diamanes improved significantly for CNCl, HCN, and NH3. Notably, Be-doped diamane (BeD) delivered the highest adsorption performance for CNCl and HCN, whereas the addition of Au, Ag, and Cu, respectively, to diamane as dopants (AuD, AgD, and CuD) demonstrated enhanced adsorption effects for NH3. The adsorption capacities of the bimetallic co-doped diamanes for CNCl, HCN, and NH3 were significantly enhanced. In particular, diamane co-doped with Cu and Ag (Cu-AgD) exhibited superior adsorption for HCN and NH3, whereas Au and Cu co-doped diamane (Au-CuD) and Au and Ag co-doped diamane (Au-AgD) demonstrated improved adsorption effectiveness for NH3. The charge transfer, band gap, density of states, and charge density differences of these adsorption systems were investigated. Finally, recovery time analysis identified AuD, AgD, CuD, Au-CuD, Au-AgD, and Cu-AgD as potential candidates for reusable sensors.