Theoretical study on W-Co3O4 (1 1 1) surface: Acetone adsorption and sensing mechanism

Li, Dongliang; Pervaiz, Erum; Adimi, Samira; Thomas, Tiju; Qu, Fengdong; Huang, Chaozhu; Wang, Rui; Jiang, Heng; Yang, Minghui

doi:10.1016/j.apsusc.2021.150642

Cited by 15 publications

(14 citation statements)

References 41 publications

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“…This observation is consistent with the experimental results mentioned above and the other DFT calculations that all support the notion that W-doping enhances the activity of Co atoms toward the adsorption of gas molecules, ultimately improving the acetone-sensing behavior of Co 3 O 4 -based materials. 44 Taken together, the experimental data and theoretical calculations provide a comprehensive mechanistic understanding of the enhanced acetone-sensing performance exhibited by the W-doped Co 3 O 4 YSS, which together illustrate a clear mechanistic picture behind the enhanced 7a) and an extremely low limit of detection of 10 ppb (Figure 7b) at a moderate working temperature, even without the use of noble metals (as shown in Table 1).…”

Section: ■ Results and Discussionmentioning

confidence: 69%

“…In particular, we performed DFT calculations on pristine Co 3 O 4 (111) and W-doped Co 3 O 4 (111) surfaces to gain a better understanding. Inspired by previously published studies and reports on acetone adsorption, in this work, Co atoms were considered as the most probable adsorption sites for acetone molecules . To start, we evaluated the surface energy of six different terminations of the Co 3 O 4 (111) surface (Figure S14), where the exposed tetrahedron termination (Tet1) exhibited the lowest surface energy and corresponded to the most stable system (Table S1).…”

Section: Resultsmentioning

confidence: 99%

“…The COHP calculations allowed for the determination of the bonding strength between the oxygen in the adsorbate and the active site cobalt (Co) in the Co 3 O 4 . Specifically, the area of the bonding state below the Fermi energy level ( E f , as marked in the dashed line) of COHP was used as an indicator of the bonding strength . The integrated areas of the COHP (Table S2), calculated for both pristine Co 3 O 4 and W-doped Co 3 O 4 , show that CH 3 COCH 3 exhibits a greater negative value, indicating that it has a stronger bonding affinity to the Co 3 O 4 system compared to that of C 2 H 5 OH.…”

Section: Resultsmentioning

confidence: 99%

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Surface Modulation of Co₃O₄ Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Song,

Xu,

Ahn

et al. 2023

ACS Sens.

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This study introduces a promising technique to enhance the sensitivity of p-type semiconductors in gas-sensing applications. By utilizing a glycerate-templated synthesis approach, a unique hierarchical W-doped Co 3 O 4 yolk−shell sphere (YSS)based sensor was developed, exhibiting exceptional sensitivity toward acetone gas. The synthesized YSSs feature a yolk−shell structure with a diameter of approximately 500 nm and a large surface area of 117.46 m 2 /g, which allows for efficient gas interaction and high sensitivity toward acetone gas. Furthermore, the incorporation of tungsten (W), a non-noble metal, as a dopant significantly enhances the surface activity of Co 3 O 4 , leading to a remarkably high response of 16.5 toward 5 ppm acetone, which is substantially higher than that of the pure Co 3 O 4 YSS (2.9). The W-doped Co 3 O 4 YSS also exhibits excellent selectivity to other interfering gases and the ability to detect ultralow concentrations of acetone as low as 10 ppb. The proposed non-noble metal doping strategy presents a practical solution for enhancing the sensitivity and selectivity of p-type semiconductor-based gas sensors. This approach holds great potential for practical gas-sensing applications due to their affordability and abundance, making them a cost-effective and versatile alternative to noble metal-catalyzed sensors.

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Section: ■ Results and Discussionmentioning

confidence: 69%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Surface Modulation of Co₃O₄ Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Song,

Xu,

Ahn

et al. 2023

ACS Sens.

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“…丙酮(C 3 H 6 O)是 VOCs 的一种, 是一种无色透明容易流动的液体, 有微香气味并且极容易挥发, 广泛应用于工业生产和有机物的合成等方面. 由于丙酮的广泛应用使得其与二氯甲烷和甲苯并列作为室内最常见的 VOCs, 其接触人体后会刺激中枢神经系统, 从而引发乏力、恶心、甚至痉挛和昏迷 [3] , 目前有文献表明人体接触丙酮的浓度上限为 500 cm 3 /m 3 [4] . 因此研制移动便携性好的气体监测设备用以监测丙酮等 VOCs 气体对于保护普通居民及化工人员的健康十分重要.…”

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“…电容式气体传感器作为气体传感器的一个重要分支, 具有响应快速、线性度高、灵敏度高以及功耗比较低等优势, 这些都使得电容式传感器的应用越来越广泛. 目前应用于丙酮气体传感器的敏感材料主要有金属氧化物半导体(MOS) [4,13] 、金属有机骨架材料(MOFs) [14][15] 和导电聚合物 [16] 等, 这些敏感材料目前应用的主要方式都是通过将其分散在传感器的传感部位, 因而无法使传感器具备柔韧性. 而近年来也有一些柔性丙酮传感器被研制出来, 例如 Lan 等 [17] 在聚对苯二甲酸乙二醇酯上沉积一维碳纳米管作为气敏层制备了柔性丙酮传感器; Andrysiewicz 等 [18] 将氧化铜作为气敏层沉积在聚酰亚胺薄膜上作为气敏材料制备了柔性丙酮传感器; Zhang 等 [19] 利用聚酰亚胺作为柔性基底在其上印刷柔性电路, 并将气敏材料涂布于其上制备了柔性丙酮传感器.…”

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Flexible Acetone Gas Sensor based on ZIF-8/Polyacrylonitrile (PAN) Composite Film

Niu¹,

Zhai²,

Hao³

et al. 2022

Acta Chimica Sinica

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ZIF-8 is a Zn-based metal organic framework material which can adsorb acetone gas, so it can be used as the gas sensing material of capacitive acetone sensor. In addition, it can be combined with electrospinning nanofibers to form a fibrous gas sensitive material, so that the acetone sensor using it as the gas sensing material has excellent flexibility and this kind of excellent flexibility cannot be achieved in the research of flexible acetone sensor at present. In this work, ZIF-8/ polyacrylonitrile (PAN) nanofiber membrane composite with excellent flexibility was prepared by seed embedding method and secondary growth method. The key to the material preparation process is to prepare 2-methylimidazol/PAN composite membrane firstly by blended electrospinning and use the 2-methylimidazole embedded in the nanofiber membrane as the site for the growth of ZIF-8 on the surface of the nanofiber membrane. Then the metal salts and ligands needed for the growth of ZIF-8 were provided by the secondary growth method in stages and finally the fibrous gas sensitive material ZIF-8/PAN could be obtained. After that, a capacitive acetone sensor using flexible ZIF-8/PAN composite material as flexible gas sensing layer and carbon nanotubes as flexible electrode was prepared. The sensor has excellent flexibility, high porosity and fully exposed active site. Due to these characteristics, the sensor has a sensitive response to acetone gas in the range of 250～2000 cm 3 /m 3 , and the response shows good linearity (R 2 ＝0.99659). In addition, the sensor has good cyclic response, long-term stability, and shows good selectivity for acetone among nine common volatile organic compounds. It is worth noting that due to the excellent flexibility of the fibrous gas sensitive layer ZIF-8/PAN, the response value of the sensor to acetone gas under 180° bending state is almost the same as that to acetone under 0° unbending state, and the sensor also shows a stable response to acetone after 180° bending-recovery within 200 times. Besides these excellent performances in flexibility, the use temperature of the sensor is room temperature. These characteristics make it have the development potential to combine with clothing to form a portable flexible acetone sensor.

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Heterogeneous Co₃O₄/Carbon Nanofibers for Low Temperature Triethylamine Detection: Mechanistic Insights by Operando DRIFTS and DFT

Lou

Wang

Liu

et al. 2021

Adv Materials Inter

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Metal oxide semiconductors (MOS) have been extensively investigated for the detection of toxic organic amines. However, the high working temperature of metal oxide semiconductors (MOS) remains a challenge that greatly limits their potential in sensor technology. Meanwhile, the sensing mechanism of triethylamine (TEA) has not been fully understood. In this work, the authors report the design of heterogeneous Co3O4/carbon nanofibers (Co3O4/CNFs) and their utilization toward TEA detection at low temperature. With an optimized loading density of Co3O4 nanocrystals, the sensor based on Co3O4/CNFs, which exhibits remarkable response to TEA even at room temperature, delivers the best response of Co3O4/CNFs at 150 °C. Notably, the response of Co3O4/CNFs is three times higher than that of pristine Co3O4. More importantly, they, for the first time, elucidate the TEA sensing mechanism via operando diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and density functional theory (DFT) calculations, revealing that the oxidation of TEA undergoes a two‐step process. This work not only paves the way to design high performance sensing materials, but also contributes to the fundamental understanding of a sensing mechanism.

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Theoretical study on W-Co3O4 (1 1 1) surface: Acetone adsorption and sensing mechanism

Cited by 15 publications

References 41 publications

Surface Modulation of Co₃O₄ Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Surface Modulation of Co₃O₄ Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Flexible Acetone Gas Sensor based on ZIF-8/Polyacrylonitrile (PAN) Composite Film

Heterogeneous Co₃O₄/Carbon Nanofibers for Low Temperature Triethylamine Detection: Mechanistic Insights by Operando DRIFTS and DFT

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Theoretical study on W-Co3O4 (1 1 1) surface: Acetone adsorption and sensing mechanism

Cited by 15 publications

References 41 publications

Surface Modulation of Co3O4 Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Surface Modulation of Co3O4 Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Flexible Acetone Gas Sensor based on ZIF-8/Polyacrylonitrile (PAN) Composite Film

Heterogeneous Co3O4/Carbon Nanofibers for Low Temperature Triethylamine Detection: Mechanistic Insights by Operando DRIFTS and DFT

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Product

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Surface Modulation of Co₃O₄ Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Surface Modulation of Co₃O₄ Yolk–Shell Spheres with Tungsten Doping for Superior Acetone Sensitivity

Heterogeneous Co₃O₄/Carbon Nanofibers for Low Temperature Triethylamine Detection: Mechanistic Insights by Operando DRIFTS and DFT