Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study

Abstract

The adsorption characteristics of some toxic gas molecules (CO, SO, NO, NH 3 , PH 3 , CH 4 , and O 3 ) onto Pt n Be (n = 5, 7, 10) cluster were scrutinized using density functional theory (DFT) calculations. Adsorption energy analysis revealed that the adsorption energy value of all gas@Pt n Be complexes decreases with cluster size increasing. It was discovered that CH 4 gas molecule is physically adsorbed onto Pt 5 Be cluster, whereas other gas molecules are highly chemisorbed. Based on natural bond orbital (NBO) analysis, the maximum charge transfer upon adsorption of gas molecules was observed for SO@Pt n Be complex. The band gap variation in Pt 5 Be cluster as a result of adsorption of NO gas molecule was found to be the highest ( − 31.37%). However, much shorter recovery time (9 × 10 −4 s) disclosed that Pt 5 Be cluster seems available for monitoring CH 4 gas molecule. Finally, quantum theory of atoms in molecules (QTAIM) and electron location function (ELF) analyses illustrated the main presence of electrostatic with partially covalent interactions in the studied complexes. • DFT calculations were performed to look into the adsorption of some toxic gas molecules onto Pt n Be (n = 5, 7, 10) clusters. • The Pt 5 Be cluster is highly sensitive towards NO gas molecule. • Medium sensing response and very short recovery time of the Pt 5 Be cluster for probing CH 4 gas molecule.