Adsorption of SF6 decomposition components on Pt3-TiO2(1 0 1) surface: A DFT study

Wang, Yao; Tang, Chao; Ji, Chang; Tang, Chao; Zhou, Qu; Li, Jie; Zhang, Xiaoxing

doi:10.1016/j.apsusc.2018.07.219

Cited by 99 publications

(34 citation statements)

References 31 publications

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“…Therefore, the exploration of inexpensive, highly efficient, and durable electrocatalysts is necessary to promote the practical application of these renewable resources [14,15]. At present, precious metals are considered to be the most active electrocatalysts such as Pt, Ru, Ir, and their alloys, but high cost, scarcity, and lack of bifunctional catalysis have seriously hindered their commercialization [16][17][18][19][20]. Therefore, the pursuit of bifunctional, stable and inexpensive electrocatalysts is urgently needed for the demand of commercialization.…”

Section: Introductionmentioning

confidence: 99%

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Yang

Ren

et al. 2020

Nanoscale Res Lett

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Herein, Co/CoP nanoparticles encapsulated with N, P-doped carbon nanotubes derived from the atomic layer deposited hexagonal metal-organic frameworks (MOFs) are obtained by calcinations and subsequent phosphating and are employed as electrocatalyst. The electrocatalytic performance evaluations show that the as-prepared electrocatalyst exhibits an overpotential of 342 mV at current density of 10 mA cm −2 and the Tafel slope of 74 mV dec −1 for oxygen evolution reaction (OER), which is superior to the most advanced ruthenium oxide electrocatalyst. The electrocatalyst also shows better stability than the benchmark RuO 2. After 9 h, the current density is only decreased by 10%, which is far less than the loss of RuO 2. Moreover, its onset potential for oxygen reduction reaction (ORR) is 0.93 V and follows the ideal 4-electron approach. After the stability test, the current density of the electrocatalyst retains 94% of the initial value, which is better than Pt/C. The above results indicate that the electrocatalyst has bifunctional activity and excellent stability both for OER and ORR. It is believed that this strategy provides guidance for the synthesis of cobalt phosphide/carbon-based electrocatalysts.

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Section: Introductionmentioning

confidence: 99%

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Yang

Ren

et al. 2020

Nanoscale Res Lett

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“…In order to avoid the interaction between adjacent cells induced by periodic boundary condition, the vacuum layer above the surface is about 21 Å [40,41]. The generalized gradient approximation (GGA) with the Perdew-Burke-Emzerhof (PBE) is employed to calculate the exchangecorrelation energy [42,43]. Moreover, the double numerical basis set plus polarization functions (DNP) were used, and the density functional Semi-core pseudopotential (DSPP) was applied for core treatment [44,45].…”

Section: Methodsmentioning

confidence: 99%

Influence of Pd Clusters Doping on Gas Sensing Properties of TiO₂(101) Nanotubes to SF₆ Decomposition Products

Chen

Tao

et al. 2020

IEEE Access

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Detection and analysis of sulfur hexafluoride (SF6) decomposition components is one of the most used methods to realize online monitoring of gas insulated switchgear (GIS) faults. In this paper, Pd3doped anatase TiO2(101) surface was constructed, and studied about its geometric and electronic properties to characteristic SF6 decomposition products: SOF2 and SO2F2 based on DFT calculations. Comparing with intrinsic TiO2(101), the conductivity of Pd3-TiO2(101) surface decreases dramatically. Studies on adsorption energy, charge transfer, and adsorption distance show that Pd3-TiO2(101) shows strong chemisorption to SOF2 and SO2F2 molecules. Based on density of states and molecular orbital theory analysis, it is found that the adsorption of SOF2 and SO2F2 can dramatically change the conductivity in different degrees. As a result, the Pd3-TiO2(101) surface exhibits high gas sensitivity and selectivity to SOF2 and SO2F2 molecules. Our calculations would be meaningful for the development of new sensing materials for SF6 decomposition components detection.

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“…The MWCNTs are adopted as the conductive elements to improve the electrical profile of the composite matrix. Therefore, the composite has incorporated excellent mechanical properties of PP matrix and the superior pyroelectric effects of LN nanoparticles [34][35][36].…”

Section: Introductionmentioning

confidence: 99%

Studying the Pyroelectric Effects of LiNbO3 Modified Composites

Zhang

Lin

et al. 2020

Nanoscale Res Lett

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LiNbO 3 (LN) crystal has been widely used as a pyroelectric material due to its spontaneous electric polarization, which could be recharged easily and can directly convert heat energy into electricity. LN crystal's heat-resistant, low-cost, and low dielectric loss properties make it possible for its applications in room-temperature pyroelectric devices and thermal sensors. However, LN crystal suffers from fragility, inflexibility, and other mechanical properties, which limit its suitability for many applications in various fields. In this study, the LN modified flexible pyroelectric films, composed of LN micro-particles, polypropylene (PP) matrix, and multiwalled carbon nanotubes (MWCNTs), are successfully fabricated. The pyroelectric effects of LN crystal and LN/PP/MWCNT composite films are characterized by monitoring the patterned self-assembly of nanoparticles and the output pyroelectric currents. The excellent pyroelectric properties of the composites have potential applications in energy harvesters or sensors.

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Adsorption of SF6 decomposition components on Pt3-TiO2(1 0 1) surface: A DFT study

Cited by 99 publications

References 31 publications

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Influence of Pd Clusters Doping on Gas Sensing Properties of TiO₂(101) Nanotubes to SF₆ Decomposition Products

Studying the Pyroelectric Effects of LiNbO3 Modified Composites

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Adsorption of SF6 decomposition components on Pt3-TiO2(1 0 1) surface: A DFT study

Cited by 99 publications

References 31 publications

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Influence of Pd Clusters Doping on Gas Sensing Properties of TiO₂(101) Nanotubes to SF₆ Decomposition Products

Studying the Pyroelectric Effects of LiNbO3 Modified Composites

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Product

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Adsorption of SF6 decomposition components on Pt3-TiO2(1 0 1) surface: A DFT study