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자연과학
공학
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예술체육학
복합학
DBpia AI
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AI 아이디어
AI 리더
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Citeasy
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커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
초록·키워드
Cyanogenic gases, such as hydrogen cyanide and cyanogen, are highly toxic and pose serious risks to both human health and the environment. Effective adsorption strategies are essential to mitigate these hazards. In this study, the adsorption potential of a silver-decorated and yttrium-doped silicon nanocluster (Ag@Si<sub>59</sub>Y) toward cyanogenic gases-BrCN, ClCN, and FCN-was investigated using density functional theory (DFT) at the ωB97XD/GenECP/LanL2DZ/Def2SVP level of theory. Adsorption was explored in two orientations for each gas molecule. The computed adsorption energies indicated favorable interaction, particularly for BrCN, with values of -30.121, -17.571, -17.571, -16.943, -16.316, and -16.316 kcal mol<sup>-1</sup> for BrCN-Br-, BrCN-N-, ClCN-Cl-, ClCN-N-, FCN-F-, and FCN-N-Ag@Si<sub>59</sub>Y complexes, respectively. BrCN showed the strongest affinity, suggesting preferential adsorption on the Ag@Si<sub>59</sub>Y surface. Noncovalent interaction (NCI) analysis and recovery time calculations confirmed the presence of strong chemisorptive interactions, especially for BrCN, characterized by significant charge transfer and bonding stability. The frontier molecular orbital (FMO) analysis revealed a notable reduction in the energy gap upon gas adsorption, highlighting the enhanced reactivity of the surface. High dipole moment values across all adsorbed complexes indicate substantial charge separation, which is advantageous for sensor-based applications. Furthermore, the Electron Localization Function (ELF) analysis provided visual insight into the nature of bonding interactions. ELF maps exhibited moderate to high localization around the adsorption regions, particularly in BrCN-Br-Ag@Si<sub>59</sub>Y and FCN-N-Ag@Si<sub>59</sub>Y, suggesting mixed covalent and noncovalent bonding characteristics. These observations corroborate findings from QTAIM and NBO analyses, validating the interaction types and reinforcing the reliability of the proposed adsorption mechanisms. Thus, Ag@Si<sub>59</sub>Y demonstrates strong and selective adsorption properties toward cyanogenic gases, making it a promising candidate for use in gas sensing and environmental detoxification technologies.
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