Study of methanol, triacetin, and acetic acid adsorption on ZnO and V-doped ZnO surface

Juwono, Hendro; Imron, Anas F.; Ivansyah, Atthar Luqman; Kusumawati, Yuly

doi:10.1007/s00706-021-02879-4

Cited by 2 publications

(1 citation statement)

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“…The sensitivity of these materials to NO 2 gas is discussed through the evaluation of their reaction thermodynamic energies, i.e., Gibbs free energy, enthalpy, and entropy. B3LYP method in DFT is frequently used in gas sensing simulations that include ZnO particles [40,41]. Several other DFT methods were used to evaluate ZnO electronic structure, ending by choosing B3LYP as one of the best of these methods [42].…”

Section: Theorymentioning

confidence: 99%

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

Abdulsattar¹,

Hussein²,

Kahaly³

2023

JOR

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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can be used to attract oxygen atoms from NO2 and change the resistivity of the hybrid. The combined reduction of oxygen from NO2 and NO can give a very high value of the Gibbs free energy of reaction that explains the ppb level sensitivity of the ZnO/rGO hybrid. The dissociation of NO2 in the air reduces the sensitivity of the ZnO/rGO hybrid at temperatures higher than 300 ̊C.

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Section: Theorymentioning

confidence: 99%