ABSTRACT Hydrogen cyanide (HCN) is a highly toxic industrial compound that requires efficient sensors to prevent mishaps. In this study, nitrogen‐rich nanosheets and nanoribbons are investigated for HCN sensing applications using first‐principles computational methods. Our study proposes a novel dual‐strategy approach that leverages defect engineering for reversible room‐temperature sensing and nanoribbon edge chemistry for irreversible high‐temperature scavenging. HCN is adsorbed onto a pristine monolayer only through physical interactions, causing insufficient perturbation for reliable detection. Nevertheless, HCN molecules exhibit significant adsorption over the surface at the nitrogen vacancy site. Further, comprehensive investigation suggest that can be an effective material for HCN gas sensing. In addition, the HCN adsorption behavior on nanoribbons revealed that HCN molecules exhibit strong binding affinities at nanoribbon edges, suggesting their potential applications in filters or scavengers. The electronic structure and quantum transport properties indicate that a chemiresistance‐based electronic device for HCN detection is viable at room temperature, using with an N‐vacancy, with reasonable recovery times. Furthermore, the nanoribbons can serve as scavengers through the edge‐binding process, even at elevated temperatures. Such advancements can significantly enhance the development of sensors capable of identifying and responding to HCN.
原文链接
分享
引用
