SnO2 nanocluster interaction with noble and environmental gases: a DFT study

Abdulsattar, Mudar Ahmed; Jabbar, Rashid Hashim; Fadhel, Husham M.; Alkharkhe, Suaad Abbas

doi:10.1007/s11224-021-01823-w

Cited by 3 publications

(1 citation statement)

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“…Previous works on SnO 2 relied on the pyramid structure of its surface [20,23,26]. Pyramids on the SnO 2 surface are also con rmed experimentally [22].…”

Section: Theorymentioning

confidence: 99%

Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study

Abdulridha

Abdulsattar²,

Hussein

2022

Preprint

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The sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas is discussed in the present work using density functional theory (DFT). The SnO2 nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO2 particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in good agreement with the experimental characterization of both SnO2 and rGO using energy gap and XPS values. Gibbs free energy, enthalpy, and entropy of the various considered reactions are calculated. Results show that the sensitivity of the rGO/SnO2 hybrid to NO2 gas is the result of the interplay of the dissociation and oxidation reactions of NO2 gas.

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“…Previous works on SnO 2 relied on the pyramid structure of its surface [20,23,26]. Pyramids on the SnO 2 surface are also con rmed experimentally [22].…”

Section: Theorymentioning

confidence: 99%