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1.
《International Journal of Hydrogen Energy》2022,47(64):27608-27616
The vanadium hydrides have better hydrogen storage capacity in comparison to the other metal hydrides. Although the structure of VH2 hydride has been reported, the structural stability, electronic and optical properties of VH2 hydride are unclear. To solve these problems, we apply the first-principles method to study the structural stability, electronic and optical properties of VH2 hydrides. Similar to the metal dihydrides, four possible VH2 hydrides such as the cubic (Fm-3m), tetragonal (I4/mmm), tetragonal (P42/mnm) and orthorhombic (Pnma) are designed. The result shows that the cubic VH2 hydride is a thermodynamic and dynamical stability. In particular, the tetragonal (I4/mmm) and the orthorhombic (Pnma) VH2 hydrides are firstly predicted. It is found that these VH2 hydrides show metallic behavior. The electronic interaction of V (d-state)-H (s-state) is beneficial to improve the hydrogen storage in VH2 hydride. In addition, the formation of V–H bond can improve the structural stability of VH2 hydride. Based on the analysis of optical properties, it is found that all VH2 hydrides show the ultraviolet response. Compared to the tetragonal and orthorhombic VH2 hydrides, the cubic VH2 hydride has better storage optical properties. Therefore, we believe that the VH2 hydride is a promising hydrogen storage material. 相似文献
2.
《International Journal of Hydrogen Energy》2022,47(80):33955-33965
We report the study of conductive polyaniline (PANI) chain embedded Ti-MOF functionalized with CoS as a cocatalyst for hydrogen evolution reaction (HER) application. The post synthetically modified hybrid photocatalyst PANI/Ti-MOF/CoS greatly influences the redox and e? ? h+ separation process and exhibits an impressive rate of HER (~1322 μmol h?1g?1), suppressing the pristine Ti-MOF (~62 μmol h?1g?1) with apparent quantum yield (AQY) of ~3.2 and transient current response of ~46.4 μA cm?2. In this system, Ti-MOF provides the circulation of Ti3+ and Ti4+ to the reaction of photocatalytic H2 generation, where the additional PANI and CoS amended the performance of H2 production through electron enrichment and thereby improving the stability and integrity of Ti-MOF. The Electrochemical studies demonstrated increased photocurrent by interweaving Ti-MOF crystal with PANI through cation-π interaction thereby enhancing interface connection and then promoting electron transfers. The charge dynamics revealed the initial charge transfer from photoexcited PANI to encapsulated MOF framework to boost the photocatalytic performance of the system. Further, the electron movement at the Ti-MOF/CoS interface is investigated through work function and electrochemical potential of electrons (Fermi level). DFT results demonstrate the importance of CoS in improving the photocatalytic performance of hybrid Ti-MOF catalyst, which leads to superior catalytic behaviour. These results establish that the encapsulation of catalytic active sites inside MOFs with desirable energy band gaps would be an ideal choice for the production of solar fuels. 相似文献
3.
Peiying Wang Juanli Zhao Yun Fan Wei Zhang Yuanyuan Cui Liangmiao Zhang Bin Liu Hongqiang Nian Yiran Li 《Ceramics International》2021,47(11):15023-15029
In this work, the composition-dependent point defect types and formation energies of RE2Hf2O7 (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO2 excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE2O3 excess. The energy barriers for the migration along the VO48f - VO48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity. 相似文献
4.
互联网通讯采取标准化模式主要以TCP/IP协议为载体,通讯的优越特性体现在同时具备便捷性与开放性,为办公提供很大的便利,但基于网络系统也会入侵病毒、也会给信息数据与办公体系安全性造成威胁,直接影响企业综合稳定发展。据此,为保障办公工作的顺利开展,本文对计算机网络办公自动化及安全策略进行详细分析。 相似文献
5.
Jinming Wang Meng Yang Guodong Zou Di Liu Qiuming Peng 《Advanced functional materials》2021,31(21):2101180
Lithium (Li) metal, as an appealing candidate for the next-generation of high-energy-density batteries, is plagued by its safety issue mainly caused by uncontrolled dendrite growth and infinite volume expansion. Developing new materials that can improve the performance of Li-metal anode is one of the urgent tasks. Herein, a new MXene derivative containing pure rutile TiO2 and N-doped carbon prepared by heat-treating MXene under a mixing gas, exhibiting high chemical activity in molten Li, is reported. The lithiation MXene derivative with a hybrid of LiTiO2-Li3N-C and Li offers outstanding electrochemical properties. The symmetrical cell assembling lithiation MXene derivative hybrid anode exhibits an ultra-long cycle lifespan of 2000 h with an overpotential of ≈30 mV at 1 mA cm−2, which overwhelms Li-based anodes reported so far. Additionally, long-term operations of 34, 350, and 500 h at 10 mA cm−2 can be achieved in symmetrical cells at temperatures of −10, 25, and 50 °C, respectively. Both experimental tests and density functional theory calculations confirm that the LiTiO2-Li3N-C skeleton serves as a promising host for Li infusion by alleviating volume variation. Simultaneously, the superlithiophilic interphase of Li3N guides Li deposition along the LiTiO2-Li3N-C skeleton to avoid dendrite growth. 相似文献
6.
《Calphad》2015
The total energies of Laves phases in the Cr–Nb and Zr–Cr systems have been calculated by the pseudo-potential VASP code with a full relaxation of all structural parameters. The special quasirandom structures (SQSs) have been constructed and their total energies have been calculated by the VASP code to predict the enthalpies of mixing for bcc and hcp solid solution phases. The phonon calculations for the C14 and C15 Laves phases have been performed to analyze the phase stability at elevated temperatures. The experimental study on the Zr–Cr system has been carried out at different temperatures to determine the phase boundaries. Based on these results, thermodynamic models of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr systems have been developed in this work by using the CALPHAD approach. 相似文献
7.
Energy bands, effective mass of carriers, absolute band edge positions and optical properties of tetragonal AgInS2 were calculated using a first-principles approach with the exchange correlation described by B3LYP hybrid functional. The results indicate that tetragonal AgInS2 has a direct band gap of 1.93 eV, which reproduce well experimental value. Calculated effective masses of electrons and holes are both small which are beneficial to separation and migration of electron and hole pairs. This implies that AgInS2 has good photocatalytic performance. The calculated optical characteristics indicate that AgInS2 has a slight anisotropy for both the real and imaginary parts of the dielectric function and exhibits large optical absorption in the visible light region. Furthermore, the calculated band edge positions in (100), (010) and (001) surfaces indicate that tetragonal AgInS2 is beneficial to the reduction and oxidation of water to hydrogen and oxygen under visible light irradiation. 相似文献
8.
9.
利用模糊控制和比例积分微分(PID)控制相结合的手段对注塑机料筒温度进行了控制,同时以Matlab 6.0软件为仿真平台,对料筒温度控制进行了模拟仿真研究。实验发现,在注塑机料筒升温过程中利用CHR整定的PID控制手段和模糊控制手段,恒温过程中利用人工整定的PID控制手段,可保证快速的料筒升温响应速率和稳定的保温过程。通过实际注塑实验对该仿真结果进行了验证,在十组实验中,料筒温度误差不超过2%,产品翘曲变形量不超过0.059 mm。 相似文献
10.
为实现对干湿联合冷却塔冷却特性、节水特性的综合分析,编制干湿联合冷却塔校核计算流程,基于Visual Studio开发平台,本文开发了干湿联合冷却塔冷却节水特性分析优化软件。通过对某在运干湿联合冷却塔进行冷却节水特性计算,验证了所开发软件计算结果的准确性;在消雾节水计算结果基础上,对标干湿联合消雾冷却塔验收测试规程,生成其成雾频率曲线、耗水量曲线、塔雾指数、冷却特性曲线,综合分析其消雾特性、节水特性及冷却特性,从而确定了干湿联合冷却塔的最佳运行工况。同时运用所开发软件对比分析了某冷却塔设计干段散热面积对其消雾特性、节水特性及冷却特性的耦合影响,并分析了百叶窗开度对干湿联合冷却塔性能的影响,为干湿联合冷却塔的运行优化和设计优化提供了工具性软件支持。 相似文献