The sensitivity of pristine and Pt doped ZnO nanoclusters to NH3 gas: A transition state theory study

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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“…(1a). ZnO wurtzoids have been successfully used in solving gas sensing calculations [47,[49][50][51].…”

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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“…15 Besides, the ammonia gas sensor based on SnO 2 nanostructures fabricated by Beniwal and his team presented a response of 92% toward 500 ppm at ambient temperature and response/recovery times of 29/49 s. 16 To develop ammonia gas sensor-based ZnO material with higher performances, numerous ways are utilized such as (i) applying an electrostatic eld, (ii) using ultraviolet radiations in sensing operation, and (iii) doping materials using suitable metals. [17][18][19][20][21][22][23] In this study, we selected calcium as a dopant of ZnO to improve the sensing properties of ammonia gas. Calcium is cheap and non-toxic to human health contrary to other elements.…”

Section: Introductionmentioning

confidence: 99%

Ammonia gas sensors based on undoped and Ca-doped ZnO nanoparticles

Hjiri,

Algessair,

Dhahri

et al. 2024

RSC Adv.

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“…However, the original zinc oxide still has some shortcomings, such as poor gas sensitivity, slow response and recovery time, and poor selectivity. Therefore, many researchers have used methods such as doping with other elements or mixing zinc oxide with other metal oxides to prepare composite materials to improve the gas sensing performance [15][16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Zinc Oxide-Loaded Cellulose-Based Carbon Gas Sensor for Selective Detection of Ammonia

Xu,

Gong,

Huo

et al. 2023

Nanomaterials

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Cellulose-based carbon (CBC) is widely known for its porous structure and high specific surface area and is liable to adsorb gas molecules and macromolecular pollutants. However, the application of CBC in gas sensing has been little studied. In this paper, a ZnO/CBC heterojunction was formed by means of simple co-precipitation and high-temperature carbonization. As a new ammonia sensor, the prepared ZnO/CBC sensor can detect ammonia that the previous pure ZnO ammonia sensor cannot at room temperature. It has a great gas sensing response, stability, and selectivity to an ammonia concentration of 200 ppm. This study provides a new idea for the design and synthesis of biomass carbon–metal oxide composites.

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The sensitivity of pristine and Pt doped ZnO nanoclusters to NH3 gas: A transition state theory study

Cited by 9 publications

References 27 publications

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

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

Ammonia gas sensors based on undoped and Ca-doped ZnO nanoparticles

Zinc Oxide-Loaded Cellulose-Based Carbon Gas Sensor for Selective Detection of Ammonia

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