Unraveling the effect of Al doping on CO adsorption at ZnO(101̄0)

Nguyen, Dan Thien; Phung, Thanh Khoa; Vo, Dai‐Viet N.; Le, Tu Hai; Khiếu, Đinh Quang; Pham, Thong Le Minh

doi:10.1039/d0ra06844f

Cited by 10 publications

(9 citation statements)

References 66 publications

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“…The adsorption of CO ZnO nanotube to detect CO gas. The net charge transfer from CO to CuO-ZnO nanotube was computed as 0.3189 electrons.This results is in agreement with other reported results about the adsorption of O 2 /Pt-ZnO nanotube[35], O 2 /Pd-ZnO and HCHO/O 2 /Pd-ZnO nanotube[33], H 2 @ZnO-NT:V O[34], CO/Al-ZnO[39], CO/Al-and Cu-ZnO[40].The recovery time of CuO-ZnO nanotube at room temperature was calculated as 8.63 10 17 s. From the results of recovery time, a larger negative value for E bind means longer desorption time of CO gas molecules from the CuO-ZnO nanotube. Additionally, the strong adsorption of CO on CuO-ZnO nanotube (i.e., with long recovery time and high adsorption energy) indicates that the CuO-ZnO nanotube slowly recovers to its original state Figure…”

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confidence: 94%

CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study

Tohidi

Tohidi²,

Mohammadabad

2021

J Mol Model

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Understanding the effect of decorating of copper oxide (CuO) on Carbon monoxide (CO) adsorption at zinc oxide nanotube is crucial for designing a high performance CO gas sensor. In this work, CO sensing properties of copper oxide-decorated zinc oxide (CuO-ZnO) nanotube is studied theoretically by employing rst-principles density functional theory for the rst time. The stability, adsorption mechanism, density of states, and change in electrical conductivity are studied. The results of calculating the adsorption energy show strong chemical adsorption of CO on CuO-ZnO nanotubes. The adsorption energy of CO on CuO-ZnO nanotube is calculated as 7.5 times higher than that on ZnO nanotube. The results of the Mulliken charge analysis reveal that electron transfer occurs from CO molecules to CuO-ZnO nanotubes. Additionally, the electrical conductivity of CuO-ZnO nanotubes signi cantly changes after adsorption of CO at room temperature. According to these studies, CuO-ZnO nanotube sensors can be used for the detection of CO gas. The results are in excellent agreement with the reported experimental results.

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supporting

confidence: 94%

CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study

Tohidi

Tohidi²,

Mohammadabad

2021

J Mol Model

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“…We set the effective U−J values for Ni, Cu, Co, and Zn to be 5.5, 3.6, 3.0, and 10.0 eV, respectively. 46,48,49 The 20 Å vacuum layer is used to prevent interactions between adjacent layers. The Brillouin zone was sampled with a 2 × 2 × 1 kpoint grid, and the electronic structure was calculated using a 5 × 5 × 1 grid.…”

Section: Methodsmentioning

confidence: 99%

“…Grimme’s DFT-D3 correction method was used to describe the van der Waals (vdW) effects. − The application of the Hubbard-U correction can better describe the local d electrons of Ni, Cu, Co and Zn and improve the accuracy of the band gap value. We set the effective U – J values for Ni, Cu, Co, and Zn to be 5.5, 3.6, 3.0, and 10.0 eV, respectively. ,, The 20 Å vacuum layer is used to prevent interactions between adjacent layers. The Brillouin zone was sampled with a 2 × 2 × 1 k -point grid, and the electronic structure was calculated using a 5 × 5 × 1 grid.…”

Section: Methodsmentioning

confidence: 99%

Enhancing the Understanding of the Oxygen Evolution Reaction on Bimetallic Two-Dimensional MOFs through Theoretical Investigation

Zhang

Tang

et al. 2023

J. Phys. Chem. C

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Bimetallic two-dimensional (2D) conjugated phthalocyanine-based metal−organic frameworks (MOFs) show excellent electrocatalytic activity due to the advantages of a well-regulated electronic structure and excellent conductivity. However, the application of the bimetallic 2D MOFs in the oxygen evolution reaction (OER) is still in its infancy, and the intrinsic structure−activity relationships are ambiguous. Here, a theoretical study was carried out to investigate the potential of two cutting-edge carbon dioxide reduction electrocatalysts, CuPc-ZnO 4 and CoPc-CuO 4 , for OER and clarify their intrinsic features. It is concluded that compared with the reported OER catalyst NiPc-NiO 4 , CoPc-CuO 4 is more favorable while CuPc-ZnO 4 is not. The favorable CoPc site is attributed to a stronger O* interaction effect relative to OH* rather than the interaction with individual intermediates. Originally, it is revealed that besides the electronic structure of the d-band center, the structural flexibility of catalytic sites is also an important factor regulating the catalytic activity. The results enhance the understanding of OER activity on bimetallic 2D MOFs.

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“…For instance, descriptors, such as the most stable adsorption sites, the adsorption energy, charge transfer, electronic modification after gas adsorption, and feasible approaches to enhancing gas adsorption or desorption, are obtained via DFT [ 87 , 88 ]. Because of the critical role that DFT calculations play in the design of toxic gas sensors, various DFT-based theoretical studies have been conducted to investigate novel ZnO-based gas sensors with different dopants to detect CO gas [ 89 , 90 , 91 , 92 , 93 , 94 , 95 , 96 , 97 ]; see Table 2 .…”

Section: Density Functional Theory Studies On Doped Zno-based Co Sensorsmentioning

confidence: 99%

“…It is also observed that the best doping materials are Pt, Cr, and Fe because they present the highest adsorption energy, indicating that these could deliver the best CO gas sensitivity. The excellent sensitivity of doped ZnO is attributed to its modified electronic and electrical properties compared with those of the undoped ZnO [ 89 , 90 , 91 , 92 , 93 , 94 , 95 , 96 , 97 ]. These results show that the doped ZnO is a good candidate for a CO sensor.…”

Section: Density Functional Theory Studies On Doped Zno-based Co Sensorsmentioning

confidence: 99%

Recent Advances in ZnO-Based Carbon Monoxide Sensors: Role of Doping

Pineda-Reyes

Herrera-Rivera

Rojas-Chávez

et al. 2021

Sensors

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Monitoring and detecting carbon monoxide (CO) are critical because this gas is toxic and harmful to the ecosystem. In this respect, designing high-performance gas sensors for CO detection is necessary. Zinc oxide-based materials are promising for use as CO sensors, owing to their good sensing response, electrical performance, cost-effectiveness, long-term stability, low power consumption, ease of manufacturing, chemical stability, and non-toxicity. Nevertheless, further progress in gas sensing requires improving the selectivity and sensitivity, and lowering the operating temperature. Recently, different strategies have been implemented to improve the sensitivity and selectivity of ZnO to CO, highlighting the doping of ZnO. Many studies concluded that doped ZnO demonstrates better sensing properties than those of undoped ZnO in detecting CO. Therefore, in this review, we analyze and discuss, in detail, the recent advances in doped ZnO for CO sensing applications. First, experimental studies on ZnO doped with transition metals, boron group elements, and alkaline earth metals as CO sensors are comprehensively reviewed. We then focused on analyzing theoretical and combined experimental–theoretical studies. Finally, we present the conclusions and some perspectives for future investigations in the context of advancements in CO sensing using doped ZnO, which include room-temperature gas sensing.

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Unraveling the effect of Al doping on CO adsorption at ZnO(101̄0)

Abstract: Al doping enhances the adsorption of CO on ZnO(101̄0) by facilitating π-back donation from the surface to CO.

Cited by 10 publications

References 66 publications

CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study

CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study

Enhancing the Understanding of the Oxygen Evolution Reaction on Bimetallic Two-Dimensional MOFs through Theoretical Investigation

Recent Advances in ZnO-Based Carbon Monoxide Sensors: Role of Doping

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