Density functional theory was used to comprehensively investigate the adsorption of cyanogen chloride (CNCl), hydrogen cyanide (HCN), and ammonia (NH) 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 NH. 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 NH. The adsorption capacities of the bimetallic co-doped diamanes for CNCl, HCN, and NH were significantly enhanced. In particular, diamane co-doped with Cu and Ag (Cu-AgD) exhibited superior adsorption for HCN and NH, whereas Au and Cu co-doped diamane (Au-CuD) and Au and Ag co-doped diamane (Au-AgD) demonstrated improved adsorption effectiveness for NH. 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.

中文翻译：

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基于 DFT 的 CNCl、HCN 和 NH3 在金属掺杂二金刚烷上的吸附研究


采用密度泛函理论综合研究了金属掺杂二烷对氯化氰（CNCl）、氰化氢（HCN）和氨（NH）的吸附。由于纯二金刚烷的气体吸附能力较弱，不适合用作气体传感器，因此通过掺杂碱土金属和过渡金属来增强其吸附性能。单金属掺杂二烷对 CNCl、HCN 和 NH 的吸附能力显着提高。值得注意的是，Be 掺杂二胺 (BeD) 对 CNCl 和 HCN 具有最高的吸附性能，而向二胺中分别添加 Au、Ag 和 Cu 作为掺杂剂（AuD、AgD 和 CuD）则表现出对 NH 的吸附效果增强。双金属共掺杂二烷对 CNCl、HCN 和 NH 的吸附能力显着增强。特别是，Cu和Ag共掺杂二金刚烷（Cu-AgD）对HCN和NH表现出优异的吸附能力，而Au和Cu共掺杂二金刚烷（Au-CuD）以及Au和Ag共掺杂二金刚烷（Au-AgD）证明了对 NH 的吸附效率有所提高。研究了这些吸附系统的电荷转移、带隙、态密度和电荷密度差异。最后，恢复时间分析确定 AuD、AgD、CuD、Au-CuD、Au-AgD 和 Cu-AgD 是可重复使用传感器的潜在候选者。