Mounir M. Bekhit , Mustafa Mudhafar , Zainab Ahmed Abass , Prakash Kanjariya , Suhas Ballal , Abhayveer Singh , Pushpa Negi Bhakuni , Zainab Jamal Hamoodah , Fawaz Almutairi
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Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection
This study investigates the effectiveness of pristine and aluminum-doped T-graphene (TG) nanosheets as hydrogen cyanide (HCN) sensors. Al doping modifies the electronic characteristics and reactivity of the TG, dramatically enhancing their sensing capabilities. Al-TG demonstrates a strong affinity for HCN (−16.6 kcal·mol−1) and a significant alteration in the HOMO-LUMO energy gap, measured at 13.7 %. This nanostructure exhibits a commendable recovery time of only 1.6 s, a key factor for real-time, on-site detection. This rapid recovery, combined with the strong binding affinity, makes Al-doped TG a promising candidate for developing highly sensitive and responsive HCN sensors. Natural bond orbital analysis emphasizes the critical role of charge transfer during adsorption. Furthermore, atoms in molecules analysis categorizes the nature of these interactions as partially covalent. These results pave the way for developing practical, portable, and cost-effective HCN sensors for diverse applications, ranging from industrial safety monitoring to environmental protection.
期刊介绍：
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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