Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Understanding the hydrolysis mechanism of cyanogen chloride on copper and chromium surfaces

“…In The hydrolysis behavior of CNCl after the first step of hydrogenation on other facets mentioned is provided in Figure S5 in Supporting Information. Our DFT results not only validate the existing studies of CNCl adsorption, [6][7][8][9][11][12][13] but also highlight the significance of the C-terminal reaction pathways in subsequent hydrolysis reactions. These findings offer a new perspective on the unclear reaction mechanism of CNCl hydrolysis.…”

“…This is consistent with existing theoretical studies, indicating that CNCl molecule prefers to bind to the substrate with its N terminal rather the Cl terminal. [7][8][9] It is…”

“…To address this, metals or metal compounds are often used to modify activated carbon to improve the performance of chemisorption and physisorption, thereby enhancing the catalytic decomposition of toxic molecules [5] . Several previous density functional theory (DFT) studies have investigated the adsorption strength and behavior of CNCl molecules on various substrates, suggesting the potential of materials such as Al‐ and Ga‐doped BN nanotubes, single‐walled AlN nanotubes, BN nanoclusters, blue phosphorene nanosheets, doped graphene, As‐arm nanoribbons, and red phosphorene nanosheets, as the CNCl toxic gas sensors [6–13] . In the realm of hydrogen cyanide (HCN) removal technologies, thermodynamically favorable hydrolysis reactions at low temperatures have aroused wide interest [14,15] .…”

“…[5] Several previous density functional theory (DFT) studies have investigated the adsorption strength and behavior of CNCl molecules on various substrates, suggesting the potential of materials such as Al-and Ga-doped BN nanotubes, single-walled AlN nanotubes, BN nanoclusters, blue phosphorene nanosheets, doped graphene, As-arm nanoribbons, and red phosphorene nanosheets, as the CNCl toxic gas sensors. [6][7][8][9][10][11][12][13] In the realm of hydrogen cyanide (HCN) removal technologies, thermodynamically favorable hydrolysis reactions at low temperatures have aroused wide interest. [14,15] However, there is a lack of research on the catalytic hydrolysis reaction of CNCl, which could be pivotal in removing CNCl from specific atmospheres without the need for adsorbent regeneration, thereby providing a less harmful product.…”

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO2 Detection: A First-Principle Study

“…Group-III nitride gas sensing devices have been explored theoretically and experimentally for many years, − and the sensing materials based on group-III nitride are mainly concentrated on thin films (or nanosheets), − one-dimensional nanotubes − and nanowires, − and nanoclusters (or nanoparticles). − Gallium nitride (GaN), as one archetype of group-III nitride, has been envisioned as one of the most promising materials for next-generation technology. In particular, 2D GaN has been theoretically predicted − and experimentally realized. − It was reported that the 2D GaN nanomaterials have shown high thermal stability, large band gap (that means low electrical conductance), and high surface-to-volume ratio, − indicating that 2D GaN have great advantage in the applications of gas sensors.…”