Experimental and density functional theory computational studies on highly sensitive ethanol gas sensor based on Au-decorated ZnO nanoparticles

Eyvaraghi, A. Mahdlou; Mohammadi, Ehsan; Manavizadeh, Negin; Nadimi, Ebrahim; Ma’mani, Leila; Broumand, F.A.; Zeidabadi, Maziar Ahmadi

doi:10.1016/j.tsf.2021.139014

Cited by 13 publications

(6 citation statements)

References 79 publications

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“…Our evidence proves that transition metals improve the catalysis process of the ZnO surface by around 33 times by getting a new degree of freedom, the magnetic spin selection . O 2 adsorption on the ideal O-terminated and (2 × 2)-V O is of the same order of magnitude as the adsorption energies found in other reports for different pollutant molecules. − Pd-doped ZnO and systems like blue phosphorene with single vacancies or doped with Al atoms achieve adsorption energies up to 4 times higher than those obtained in the pristine systems. , These reports do not consider the spin degree of freedom, which is key in spin selection and generates such strong O 2 adsorption. The large adsorption energy results from a collective process involving the different electrostatic potential between Pd/Pt and O 2 and the magnetic moment arising in the Pd/Pt single atoms, which induces spin selection toward O 2 .…”

Section: Resultsmentioning

confidence: 53%

“…Finally, as a proof of concept, we studied adsorption of a O 2 molecule considering the pristine ZnO(0001̅) O-terminated surface, the clean (2 × 2)-V O reconstruction, and the Pd- and Pt-MSACs. The adsorption energy of ZnO with a O 2 molecule is described as − E ads = E slab + O 2 − E slab − E O 2 where E ads is the adsorption energy of the ZnO surface, E slab+O 2 is the energy of the optimized ZnO + O 2 system, E slab is the energy of the isolated ZnO surface, and E O 2 is the energy of the isolated O 2 molecule.…”

Section: Resultsmentioning

confidence: 99%

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Spin-Polarized Total-Energy Calculations on Designing Magnetic Single-Atom Catalysts on the ZnO(0001̅) Surface with Pt and Pd

Jacobo-Fernández,

Corona-García,

Ponce-Pérez

et al. 2023

ACS Appl. Nano Mater.

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Magnetic single-atom catalysts (MSACs) are the key to developing efficient catalysts. Zinc oxide (ZnO) is a cheap and versatile platform for its construction. Several efforts have been put into studying doped ZnO with transition metals to module its band gap, to modify its optical properties, or to improve its magnetic and electronic properties for spintronic, optoelectronic, photocatalytic, and gas-sensing nanoscale devices. However, effort must be directed toward enhancing its excellent catalytic properties with transition-metal atoms. Here we demonstrated, by an atomic-scale analysis, that single-atom Pd-and Pt-ZnO generate spin-polarized catalysts. The main result is that, even when Pd and Pt are not magnetic, the O vacancies and surface effects induce magnetism in the incorporated atoms. The spin density and electrostatic potential evidenced a high reactivity generated mainly by the magnetic character. Our results show that MSACs have a high-spin selectivity towards O 2 , improving the adsorption energy by about 33 times compared to when O 2 adsorbs on the O vacancy systems. The constructed system may be a highly efficient nanoscale device for MSACs, specifically for the oxygen reduction reaction (ORR), with high implications in energy and environmental remediation applications.

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Section: Resultsmentioning

confidence: 53%

Section: Resultsmentioning

confidence: 99%

Spin-Polarized Total-Energy Calculations on Designing Magnetic Single-Atom Catalysts on the ZnO(0001̅) Surface with Pt and Pd

Jacobo-Fernández,

Corona-García,

Ponce-Pérez

et al. 2023

ACS Appl. Nano Mater.

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“…In addition to the 1D and 2D nanostructures mentioned above, other Au-decorated ZnO nanostructures have also aroused great interest of researchers. The ethanol sensing performance of ZnO NPs decorated with different contents of Au NPs (0.5, 2, 4, and 7 wt%) were investigated by Eyvaraghi et al [ 220 ]. What’s more, theoretical calculations were carried out using the DFT method, and the experimental results were verified.…”

Section: Single Noble Metal-decorated Smos-based Gas Sensorsmentioning

confidence: 99%

Advances in Noble Metal-Decorated Metal Oxide Nanomaterials for Chemiresistive Gas Sensors: Overview

et al. 2023

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Highly sensitive gas sensors with remarkably low detection limits are attractive for diverse practical application fields including real-time environmental monitoring, exhaled breath diagnosis, and food freshness analysis. Among various chemiresistive sensing materials, noble metal-decorated semiconducting metal oxides (SMOs) have currently aroused extensive attention by virtue of the unique electronic and catalytic properties of noble metals. This review highlights the research progress on the designs and applications of different noble metal-decorated SMOs with diverse nanostructures (e.g., nanoparticles, nanowires, nanorods, nanosheets, nanoflowers, and microspheres) for high-performance gas sensors with higher response, faster response/recovery speed, lower operating temperature, and ultra-low detection limits. The key topics include Pt, Pd, Au, other noble metals (e.g., Ag, Ru, and Rh.), and bimetals-decorated SMOs containing ZnO, SnO2, WO3, other SMOs (e.g., In2O3, Fe2O3, and CuO), and heterostructured SMOs. In addition to conventional devices, the innovative applications like photo-assisted room temperature gas sensors and mechanically flexible smart wearable devices are also discussed. Moreover, the relevant mechanisms for the sensing performance improvement caused by noble metal decoration, including the electronic sensitization effect and the chemical sensitization effect, have also been summarized in detail. Finally, major challenges and future perspectives towards noble metal-decorated SMOs-based chemiresistive gas sensors are proposed.

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“…[6][7][8][9][10][11], whereas extensive experiments designed to probe their interaction with gaseous species at different environmental conditions have also been carried out. [12][13][14] Atomic clusters of transition metals exhibit properties that can signicantly differ from those of their larger nanoparticle and bulk-material counterparts. Zn atomic clusters, for example, can switch from conductors to semiconductors as their size decreases, having energy band gaps that can vary depending on the number of atoms they consist of.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

et al. 2023

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Experimental and density functional theory computational studies on highly sensitive ethanol gas sensor based on Au-decorated ZnO nanoparticles

Cited by 13 publications

References 79 publications

Spin-Polarized Total-Energy Calculations on Designing Magnetic Single-Atom Catalysts on the ZnO(0001̅) Surface with Pt and Pd

Spin-Polarized Total-Energy Calculations on Designing Magnetic Single-Atom Catalysts on the ZnO(0001̅) Surface with Pt and Pd

Advances in Noble Metal-Decorated Metal Oxide Nanomaterials for Chemiresistive Gas Sensors: Overview

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

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