Electrical Transport Properties of SnO under High Pressure

Zhang, Junkai; Han, Yonghao; Liu, Cailong; Ren, Wanbin; Wang, Qinglin; Su, Ningning; Li, Yuqiang; Ma, Boheng; Ma, Yanwei; Chen, Gao

doi:10.1021/jp206245m

Cited by 28 publications

(20 citation statements)

References 27 publications

(47 reference statements)

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“…Tin (II) oxide (SnO) crystallizes in a tetragonal structure with P4/nmm space group symmetry and our optimized lattice parameters are found to be a = b = 3.84 Å and c = 4.81 Å at Perdew-Burke-Ernzerhof functional (PBE) level including D3-Grimme corrections for van der Waals (VDW) interactions, in quite good agreement with other theoretical reports [38][39][40][41]. In this crystal, Sn-O-Sn layers interact through weak dispersive forces with a calculated interlayer distance of 3.69 Å.…”

Section: Bulk Calculationssupporting

confidence: 88%

“…Furthermore, the D3-Grimme [48] correction was applied to describe van der Waals interactions. As a first step, the lattice parameters and ionic positions of tin (II) oxide (SnO) and tin (II) oxyhydroxide (Sn 6 O 4 (OH) 4 ) were fully optimized starting from the available crystallographic data [37][38][39]41]. The cutoff energy of 700 eV was used for the plane-waves basis set for both compounds, whereas 7 × 7 × 7 and 8 × 8 × 6 Monkhorst−Pack k-point meshes were used for SnO and Sn 6 O 4 (OH) 4 , respectively.…”

Section: Methodsmentioning

confidence: 99%

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On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes: Insights into the Role of Oxide Surfaces

et al. 2019

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The electrochemical reduction of carbon dioxide into carbon monoxide, hydrocarbons and formic acid has offered an interesting alternative for a sustainable energy scenario. In this context, Sn-based electrodes have attracted a great deal of attention because they present low price and toxicity, as well as high faradaic efficiency (FE) for formic acid (or formate) production at relatively low overpotentials. In this work, we investigate the role of tin oxide surfaces on Sn-based electrodes for carbon dioxide reduction into formate by means of experimental and theoretical methods. Cyclic voltammetry measurements of Sn-based electrodes, with different initial degree of oxidation, result in similar onset potentials for the CO2 reduction to formate, ca. −0.8 to −0.9 V vs. reversible hydrogen electrode (RHE), with faradaic efficiencies of about 90–92% at −1.25 V (vs. RHE). These results indicate that under in-situ conditions, the electrode surfaces might converge to very similar structures, with partially reduced or metastable Sn oxides, which serve as active sites for the CO2 reduction. The high faradaic efficiencies of the Sn electrodes brought by the etching/air exposition procedure is ascribed to the formation of a Sn oxide layer with optimized thickness, which is persistent under in situ conditions. Such oxide layer enables the CO2 “activation”, also favoring the electron transfer during the CO2 reduction reaction due to its better electric conductivity. In order to elucidate the reaction mechanism, we have performed density functional theory calculations on different slab models starting from the bulk SnO and Sn6O4(OH)4 compounds with focus on the formation of -OH groups at the water-oxide interface. We have found that the insertion of CO2 into the Sn-OH bond is thermodynamically favorable, leading to the stabilization of the tin-carbonate species, which is subsequently reduced to produce formic acid through a proton-coupled electron transfer process. The calculated potential for CO2 reduction (E = −1.09 V vs. RHE) displays good agreement with the experimental findings and, therefore, support the CO2 insertion onto Sn-oxide as a plausible mechanism for the CO2 reduction in the potential domain where metastable oxides are still present on the Sn surface. These results not only rationalize a number of literature divergent reports but also provide a guideline for the design of efficient CO2 reduction electrocatalysts.

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Section: Bulk Calculationssupporting

confidence: 88%

Section: Methodsmentioning

confidence: 99%

On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes: Insights into the Role of Oxide Surfaces

et al. 2019

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“…As seen, the dielectric constant ε ′ of SnO 2 nanoparticles increases with pressure in all frequency regions. The dielectric behaviour is strongly related to their conduction mechanism 32,33 . At higher pressure, the charge carrier mobility and the rate of hopping increase, hence, the dielectric polarisation increases, causing an increase in the dielectric constant.…”

Section: Resultsmentioning

confidence: 99%

Effects of high pressure on the electrical resistivity and dielectric properties of nanocrystalline SnO 2

Shen

Wang

et al. 2018

Sci Rep

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The electrical transport and structural properties of tin oxide nanoparticles under compression have been studied by in situ impedance measurements and synchrotron X-ray diffraction (XRD) up to 27.9 GPa. It was found that the conduction of SnO2 can be improved significantly with compression. Abnormal variations in resistivity, relaxation frequency, and relative permittivity were observed at approximately 12.3 and 25.0 GPa, which can be attributed to pressure-induced tetragonal- orthorhombic-cubic structural transitions. The dielectric properties of the SnO2 nanoparticles were found to be a function of pressure, and the dielectric response was dependent on frequency and pressure. The dielectric constant and loss tangent decreased with increasing frequency. Relaxation-type dielectric behaviour dominated at low frequencies. Whereas, modulus spectra indicated that charge carrier short-range motion dominated at high frequencies.

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“…Metal oxides have recently attracted particular attention because of their unique physical and chemical properties. [1][2][3] As an important functional material, indium oxide (In 2 O 3 ), an n-type semiconducting binary oxide with a wide band-gap (3.5-3.7 eV), has attracted much interest for several decades due to its high electrical conductivity and good optical transparency. 4,5 There are three different crystal structures of In 2 O 3 : cubic bixbyite-type (c-In 2 O 3 ) stable under ambient conditions, hexagonal corundum-type (h-In 2 O 3 ) and orthorhombic Rh 2 O 3 (II)-type structures stable only under high pressures and temperatures.…”

Section: Introductionmentioning

confidence: 99%

Large-scale synthesis of hexagonal corundum-type In2O3 by ball milling with enhanced lithium storage capabilities

et al. 2013

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Hexagonal corundum-type indium oxide (h-In 2 O 3) is the structure that normally exists in a hightemperature and pressure environment. This structure has been realised from ambient environment stable cubic indium oxide (c-In 2 O 3) using a high-energy ball milling approach at room temperature, in which the rearrangements of InO 6 polyhedral units take place via plastic deformation and large defect creation during the milling process. More interestingly, the high-temperature h-In 2 O 3 structure as anode materials in lithium-ion batteries exhibits lithium storage capabilities enhanced by up to 8 times compared to the c-In 2 O 3 phase. This study demonstrates an effective ambient environmental approach for the production of high-pressure/temperature structures, h-In 2 O 3 , which may be extended to explore new phases and novel properties in other oxide systems.

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Electrical Transport Properties of SnO under High Pressure

Cited by 28 publications

References 27 publications

On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes: Insights into the Role of Oxide Surfaces

On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes: Insights into the Role of Oxide Surfaces

Effects of high pressure on the electrical resistivity and dielectric properties of nanocrystalline SnO 2

Large-scale synthesis of hexagonal corundum-type In2O3 by ball milling with enhanced lithium storage capabilities

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