Determination of H₂S, COS, CS₂ and SO₂ by an aluminium nitride nanocluster: DFT studies

Adsorption of gases on B12N12 and Al12N12 nanocages

“…The adsorption energies and free energies were corrected for the basis set superposition errors with the counterpoise method. 67 It may be noted that our E ads values are consistent with earlier works 38–51 (Fig. 1).…”

“…37 The gas-adsorption on fullerene-like B 12 N 12 and Al 12 N 12 nanocages has attracted a lot of interest in recent years. 27,[38][39][40][41][42][43][44][45][46][47][48][49][50][51] The synthesis of the fullerene-like B 12 N 12 nanocage clusters has been reported. 52 There have been reports of the synthesis of AlN nanotube and nanocone.…”

“…44 It was found that H 2 S and OCS strongly interact with the Al 12 N 12 nanocage. 45 Acetylene and ethylene interact preferably with an Al atom rather than N atom of the Al 12 N 12 nanocage. 46 A very weak adsorption of H 2 on the B 12 N 12 and Al 12 N 12 nanocages has been reported.…”

First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al60N60 Nanoclusters

“…It may be argued that this can be run through in every possible "combination", but the computational time and cost would be huge considering that only for one model there will be 14 different adsorption configurations for each kind of gas molecule (more details will be in the following paragraph) and we have five different gas molecules to investigate in total. The other is that in our intrinsic cluster model, most surface Al/N atoms have three or four coordinations and the Al-N bonds are almost saturated, similar case also exists in other research [17]. Thus in this fundamental study we employ the current model to explore the intrinsic adsorption properties of Al60N60 nanocluster.…”

“…The results showed that doping with B and As atoms was conducive to CO gas adsorption and effectively improved the sensitivity of AlN nanotubes to CO gas. Saedi et al [17] considered the adsorption of H 2 S, COS, CS 2 and SO 2 gases by Al 12 N 12 nanoclusters using density functional theory and it had been revealed that the Al 12 N 12 nanocluster was a promising SO 2 gas and electronic sensor and a CS 2 gas electronic sensor, while they had different effects on conductivity. The theoretical investigations of AlN-based low-dimensional nanomaterials in this field are not only interesting to unveil some physics in the area but also of significance to move forward the field.…”