A DFT study of SF6 decomposed gas adsorption on an anatase (101) surface

Zhang, Xiaoxing; Chen, Qinchuan; Hu, Weihua; Zhang, Jinbin

doi:10.1016/j.apsusc.2013.09.005

Cited by 41 publications

(21 citation statements)

References 28 publications

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“…on the adsorptions of gas molecules on the TNTA surface, and to derive new methods to improve the sensing property of the TNTA gas sensor. The results basically explain the gas-sensing mechanism of intrinsic TNTA [26,27]. However, considering the conclusions of other scholars at the same time, the sensing mechanism of Pt-modified TNTA still cannot be fully explained [28][29][30][31][32][33][34][35][36][37].…”

Section: Introductionmentioning

confidence: 55%

“…Comparing the parameters in Table 1 with the parameters in Refs. [26,27], we observed that the modified Pt atom has a slight influence on the adsorptions of the three gases on the perfect surface near the Pt atom. The energy values of the three gases adsorbed on the anatase perfect surface are all still <0.6 eV.…”

Section: Resultsmentioning

confidence: 94%

“…We observed that the DOS is also nearly unchanged and the state density near the Fermi level is mainly determined by the modified Pt atom. However, when the three gas molecules adsorb on the perfect (1 0 1) surface of the Pt-modified anatase, the conductivity of the surface is improved [26]. Fig.…”

Section: Resultsmentioning

confidence: 98%

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Adsorptions of SO2, SOF2, and SO2F2 on Pt-modified anatase (101) surface: Sensing mechanism study

Zhang

Chen

et al. 2015

Applied Surface Science

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Section: Introductionmentioning

confidence: 55%

Section: Resultsmentioning

confidence: 94%

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Adsorptions of SO2, SOF2, and SO2F2 on Pt-modified anatase (101) surface: Sensing mechanism study

Zhang

Chen

et al. 2015

Applied Surface Science

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“…First-principles calculations complement the experimental data through the theoretical evaluation of geometrical parameters, interactions energies and vibrational frequencies, thus allowing the interpretation of the experimental results at an atomistic level. The interplay between experiments and quantum chemical simulations can be considered as the war horse for dissecting the chemical-physical properties underlying the adsorbate-substrate systems, and surface processes in general [31][32][33][34][35][36][37][38].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of F2CCFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations

Tasinato

Moro

Stoppa

et al. 2015

Applied Surface Science

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A Journal Devoted to Applied Physics and Chemistry of Surfaces and Interfaces AUTHOR INFORMATION PACKApplied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.This journal accommodates the following topics: Surface science of catalysis, electrocatalysis and photocatalysis; Deposition and growth; 2D assembly; Surface and interface modification by directed energy deposition (lasers, ion or electron beams) or other techniques such as plasmas; Surface engineering and functionalization; Functional surfaces and coatings; Electrochemistry at surfaces and corrosion protection strategies; Surface science applied to energy conversion and storage; Surface nanotechnology and devices; Semiconductors -surface and interface; Biointerfaces. Note to authorsIn order to be considered for publication, your paper must be a research study on the atomic and molecular level of material properties determined with specific surface approaches, either by experimental techniques or computational methods. If not, your submission will not be considered for publication and will not be sent out for peer-review.

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“…In recent years, a breakthrough has been making in the sensor technology [16,17]. Especially, the development of nanotechnology has been providing the new material and processing method [18], in which the carbon nanotubes (CNTs) gas sensor has become the new research focus [19].…”

Section: The Significance Of Dissolved Gases Detection In Oil-insulatmentioning

confidence: 99%

Experimental Analysis of Modified CNTs-Based Gas Sensor

Tang¹,

Zhang²,

Xiao³

et al. 2017

Electrochemical Sensors Technology

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As a significant equipment in power system, the operation condition of transformers directly determines the safety of power system. Therefore, it has been an indispensable measure to detect and analyze the dissolved gases in transformers, aiming to estimate the early potential faults in oil-insulated transformers. In this chapter, the adsorption processes between modified carbon nanotubes (CNTs) (CNTs-OH, Ni-CNTs) and dissolved gases in transformers oil including C 2 H 2 , C 2 H 4 , C 2 H 6 , CH 4 , CO, and H 2 have been simulated based on the first principle theory. Meanwhile, the density of states (DOS), adsorption energy, charge transfer amount, and adsorption distance of adsorption process between CNTs and dissolved gases were calculated. Moreover, two kinds of sensors, mixed acid-modified CNTs and NiCl 2 -modified CNTs, are prepared to conduct the dissolved gases response experiment. Then, the gas response mechanisms were investigated. Finally, the results between response experiment and theoretical calculation were compared, reflecting a good coherence with each other. The CNTs gas sensors possess a relatively high sensitivity and fine linearity, and could be employed in dissolved gas analysis equipment in transformer.

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A DFT study of SF6 decomposed gas adsorption on an anatase (101) surface

Cited by 41 publications

References 28 publications

Adsorptions of SO2, SOF2, and SO2F2 on Pt-modified anatase (101) surface: Sensing mechanism study

Adsorptions of SO2, SOF2, and SO2F2 on Pt-modified anatase (101) surface: Sensing mechanism study

Adsorption of F2CCFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations

Experimental Analysis of Modified CNTs-Based Gas Sensor

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