First principle investigation of H2Se, H2Te and PH3 sensing based on graphene oxide

Adsorption Properties of Dissolved Gas Molecules in Transformer Oil on the ReSe2 Monolayer: A DFT Study

“…In this work, the adsorption energy (E ads ) of the gas molecule on the surface of the ReSe 2 monolayer is calculated by eq 1 39,40 (1)…”

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases

“…For the purpose of analyzing the electron transfer, kinetic stability, conductivity and sensing ability of the magnesiumdecorated graphene quantum dot, the frontier molecular orbital (FMO) has been computed. 48,49 The FMO serves as an approach for illustrating and understanding the electronic properties of a system. 50 The FMO is constituted by two important orbitals: the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).…”

The highly exothermic hydrogen abstraction reaction H2Te + OH → H2O + TeH: comparison with analogous reactions for H2Se and H2S

“…14 Kumar and Francisco subsequently pointed out that the nature of heteroatom in H 2 X (X = O, S, Se, and Te) plays a crucial role in determining the reactivity of bimolecular reactions of Criegee intermediates and H 2 X. 15 Although some H 2 Te reactions have been examined, [14][15][16] to the best of our knowledge, very little is known about the prototypical H 2 Te + OH -TeH + H 2 O reaction. It is worth noting that the bonds in H 2 Te are so weak that the molecule decomposes spontaneously to Te and H 2 in air already above 0 1C, and it will be challenging to measure accurately the rate constant with OH.…”

“…Although some H 2 Te reactions have been examined, 14–16 to the best of our knowledge, very little is known about the prototypical H 2 Te + OH → TeH + H 2 O reaction. It is worth noting that the bonds in H 2 Te are so weak that the molecule decomposes spontaneously to Te and H 2 in air already above 0 °C, and it will be challenging to measure accurately the rate constant with OH.…”