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1.
《International Journal of Hydrogen Energy》2022,47(99):41783-41794
To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments. 相似文献
2.
《International Journal of Hydrogen Energy》2022,47(80):33919-33937
Development of efficient, low cost and multifunctional electrocatalysts for water splitting to harvest hydrogen fuels is a challenging task, but the combination of carbon materials with transition metal-based compounds is providing a unique and attractive strategy. Herein, composite systems based on cobalt ferrite oxide-reduced graphene oxide (Co2FeO4) @(rGO) using simultaneous hydrothermal and chemical reduction methods have been prepared. The proposed study eliminates one step associated with the conversion of GO into rGO as it uses direct GO during the synthesis of cobalt ferrite oxide, consequently rGO based hybrid system is achieved in-situ significantly, the optimized Co2FeO4@rGO composite has revealed an outstanding multifunctional applications related to both oxygen evolution reaction (OER) and hydrogen counterpart (HER). Various metal oxidation states and oxygen vacancies at the surface of Co2FeO4@rGO composites guided the multifunctional surface properties. The optimized Co2FeO4@rGO composite presents excellent multifunctional properties with onset potential of 0.60 V for ORR, an overpotential of 240 mV at a 20 mAcm?2 for OER and 320 mV at a 10 mAcm?2 for HER respectively. Results revealed that these multifunctional properties of the optimized Co2FeO4@ rGO composite are associated with high electrical conductivity, high density of active sites, crystal defects, oxygen vacancies, and favorable electronic structure arisinng from the substitution of Fe for Co atoms in binary spinel oxide phase. These surface features synergistically uplifted the electrocatalytic properties of Co2FeO4@rGO composites. The multifunctional properties of the Co2FeO4@ rGO composite could be of high interest for its use in a wide range of applications in sustainable and renewable energy fields. 相似文献
3.
《Ceramics International》2022,48(6):8325-8330
In this work, we propose a facile approach to fabricate Ti4+-doped Li3V2(PO4)3/C (abbreviated as C-LVTP) nanofibers using an electrospinning route followed by a high temperature treatment. In this designed nanocomposite, the ultrafine LVTP dots are homogeneously dispersed into one-dimensional carbon nanofibers and the Ti4+ doping does not destroy the crystal structure of monoclinic Li3V2(PO4)3. Compared to the undoped Li3V2(PO4)3/C (abbreviated as C-LVP), the as-fabricated C-LVTP fibers present higher reversible capacity, superior high-rate capability as well as better cyclic property. Especially, the C-LVT7%P cathode delivers not only high capacities of 187.2 and 160.3 mAh g?1 at 0.5 and 10 C respectively, but also stable cyclic property with the reversible capacity of 135.8 mAh g?1 at 20 C following 500-cycle spans. The good battery characteristics of C-LVT7%P can be mainly ascribed to Ti4+ doping, which can increase the electrical conductivity and Li+ diffusion coefficient. 相似文献
4.
Hiromi Eba Yuki Masuzoe Toru Sugihara Hayao Yagi Tian Liu 《International Journal of Hydrogen Energy》2021,46(18):10642-10652
Ammonia generation was studied in the reaction between water and nitrogen-containing iron at 323 K and atmospheric pressure. Similar to metallic Fe, the interstitial compound Fe3N reduced water through Fe oxidation to produce hydrogen gas, while the N combined with atomic hydrogen to produce ammonia as a byproduct. The addition of carbon dioxide to this system accelerated the reaction with concomitant consumption of carbon dioxide. The promoted ammonia production upon addition of carbon dioxide can be attributed to the generation of atomic hydrogen from the redox reaction of carbonic acid and Fe, as well as removal of used Fe from the reaction system through the formation of a soluble carbonato complex. When carbonate was added to the reaction system, the production rates of ammonia and hydrogen increased further. The results here confirmed that ammonia can be synthesized from iron nitride under mild conditions by utilizing carbon dioxide. 相似文献
5.
《Ceramics International》2021,47(23):32969-32978
In this study, hydroxyapatite-based hydroxyapatite-wollastonite-boron nitride (HAp-Wo-BN) composite film was formed on the surface of Ti6Al4V by pulsed laser deposition (PLD). Based on a survey in scientific literature, it is presumed that this is the first time such a process is being undertaken. The wear and corrosion resistance of this film were analyzed comparatively in simulated body fluid (SBF) to simulate the human body environment. In the coating, HAp was used to form a bone-like layer, wollastonite was to enhance bone-tissue regeneration and BN was used for its bone-tissue healing and anti-bacterial properties. The results showed that the wear as well as the corrosion resistance of all samples after PLD treatment increased. Relatively the best wear resistance was achieved from boron nitride and wollastonite doped hydroxyapatite layers, where the best corrosion resistance was from the ones that consisted of only hydroxyapatite. 相似文献
6.
Recently, the successful synthesis of wafer-scale single-crystal graphene, hexagonal boron nitride (hBN), and MoS2 on transition metal surfaces with step edges boosted the research interests in synthesizing wafer-scale 2D single crystals on high-index substrate surfaces. Here, using hBN growth on high-index Cu surfaces as an example, a systematic theoretical study to understand the epitaxial growth of 2D materials on various high-index surfaces is performed. It is revealed that hBN orientation on a high-index surface is highly dependent on the alignment of the step edges of the surface as well as the surface roughness. On an ideal high-index surface, well-aligned hBN islands can be easily achieved, whereas curved step edges on a rough surface can lead to the alignment of hBN along with different directions. This study shows that high-index surfaces with a large step density are robust for templating the epitaxial growth of 2D single crystals due to their large tolerance for surface roughness and provides a general guideline for the epitaxial growth of various 2D single crystals. 相似文献
7.
《Advanced Powder Technology》2022,33(8):103685
In this study, the synthesis and luminescence characterization of Samarium (Sm3+) doped lithium metasilicate (Li2SiO3) phosphor ceramic were investigated. It was presented and discussed the results obtained on the luminescence and other optical studies such as X-ray diffraction (XRD), optical absorption and luminescence properties of Li2SiO3:Sm3+ phosphor ceramic. The Li2SiO3 compound was shown a characteristic phase in XRD. The doping in the lithium compound was not having a significant effect on the basic crystal structure of the material. The maximum photoluminescence (PL) emission for Sm3+ doped Li2SiO3 was observed at 554, 583, 641, 725 nm and bore resemblance to the visible region of the spectrum. The glow curves of all synthesized materials have a complex peak structure after being irradiated with a 90Sr–90Y beta source. In addition, the peak between 400 and 600 nm was seen in the radioluminescence (RL) spectrum because of a wide peak thought to be caused by silicate. 相似文献
8.
《Ceramics International》2021,47(23):33353-33362
High thermal conductivity Si3N4 ceramics were fabricated using a one-step method consisting of reaction-bonded Si3N4 (RBSN) and post-sintering. The influence of Si content on nitridation rate, β/(α+β) phase rate, thermal conductivity and mechanical properties was investigated in this work. It is of special interest to note that the thermal conductivity showed a tendency to increase first and then decrease with increasing Si content. This experimental result shows that the optimal thermal conductivity and fracture toughness were obtained to be 66 W (m K)-1 and 12.0 MPa m1/2, respectively. As a comparison, the nitridation rate and β/(α+β) phase rate in a static pressure nitriding system, i.e., 97% (MS10), 97% (MS15), 97% (MS20) and 8.3% (MS10), 8.3% (MS15), 8.9% (MS20), respectively, have obvious advantages over those in a flowing nitriding system, i.e., 91% (MS10), 91% (MS15), 93% (MS20) and 3.1% (MS10), 3.3% (MS15), 3.3% (MS20), respectively. Moreover, high lattice integrity of the β-Si3N4 phase was observed, which can effectively confine O atoms into the β-Si3N4 lattice using MgO as a sintering additive. This result indicates that one-step sintering can provide a new route to prepare Si3N4 ceramics with a good combination of thermal conductivity and mechanical properties. 相似文献
9.
Xueru Chen Yin Zhang Dashui Yuan Wu Huang Jing Ding Hui Wan Wei-Lin Dai Guofeng Guan 《材料科学技术学报》2021,71(12):211-220
Porous g-C3N4 nanosheets (PCN) were prepared by the nickel-assisted one-step thermal polymerization method.Hydrogen (H2) which was produced by the reaction between nickel (Ni) foam and ammonia (NH3) defined the structure and properties of PCN.During the formation of PCN,the participation of H2 not only enhanced the spacing between layers but also boosted the specific surface area that more active sites were exposed.Additionally,H2 promoted pores formation in the nanosheets,which was beneficial to the transfer of photons through lamellar structure and improved the absorption efficiency of visible light.Remarkably,the obtained PCN possessed better Cr(Ⅵ) photocatalytic reduction efficiency than pure g-C3N4.The reaction rate constant (k) of PCN (0.013 min-1) was approximately twice that of bare g-C3N4 (0.007 min-1).Furthermore,the effects of original pH and concentration of Cr(Ⅵ)-containing solution on removal efficiency of Cr(Ⅵ) were explored.A possible photocatalytic mechanism was proposed based on the experiments of radical scavengers and photoelectrochemical characterizations. 相似文献
10.
Mohammad Afshari Amir-Reza Rouhani Isfahani Saeed Hasani Fatemeh Davar Khadijeh Jahanbani Ardakani 《International Journal of Applied Ceramic Technology》2019,16(4):1612-1621
In the present study, spinel structure CoFe2O4 nanoparticles were successfully synthesized by the sol-gel auto-combustion technique. The effect of apple cider vinegar (ACV) addition as an organic biocompatible agent on the size, morphology, and magnetic properties of CoFe2O4 nanoparticles was investigated in detail. The phase evolution, particle size, and lattice parameter changes of the synthesized phase have been estimated by using Rietveld structure refinement analysis of X-ray powder diffraction data. Also, Fourier transform infrared spectra (FT-IR) of the samples verified the presence of two expected bands correspond to tetrahedral and octahedral metal-oxygen complexes within the spinel structure. Furthermore, microstructural observations revealed that ultrafine particles have a semi-spherical morphology. It was shown that the particles size decreased from ~45 to ~17 nm with an increase in the amount of ACV. Magnetic properties were carried out by vibrating sample magnetometer (VSM) at room temperature. Both the saturation magnetization (Ms) and coercivity (Hc) were found to be significantly dependent on the crystallite size and the amount of ACV. 相似文献