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1.
《International Journal of Hydrogen Energy》2022,47(5):3022-3032
In the present work, the bonding length, electronic structure, stability, and dehydrogenation properties of the Perovskite-type ZrNiH3 hydride, under different uniaxial/biaxial strains are investigated through ab-initio calculations based on the plane-wave pseudo-potential (PW-PP) approach. The findings reveal that the uniaxial/biaxial compressive and tensile strains are responsible for the structural deformation of the ZrNiH3 crystal structure, and its lattice deformation becomes more significant with decreasing or increasing the strain magnitude. Due to the strain energy contribution, the uniaxial/biaxial strain not only lowers the stability of ZrNiH3 but also decreases considerably the dehydrogenation enthalpy and decomposition temperature. Precisely, the formation enthalpy and decomposition temperature are reduced from ?67.73 kJ/mol.H2 and 521 K for non-strained ZrNiH3 up to ?33.73 kJ/mol.H2 and 259.5 K under maximal biaxial compression strain of ε = ?6%, and to ?50.99 kJ/mol.H2 and 392.23 K for the maximal biaxial tensile strain of ε = +6%. The same phenomenon has been also observed for the uniaxial strain, where the formation enthalpy and decomposition temperature are both decreased to ?39.36 kJ/mol.H2 and 302.78 K for a maximal uniaxial compressive strain of ε = - 12%, and to ?51.86 kJ/mol.H2 and 399 K under the maximal uniaxial tensile strain of ε = +12%. Moreover, the densities of states analysis suggests that the strain-induced variation in the dehydrogenation and structural properties of ZrNiH3 are strongly related to the Fermi level value of total densities of states. These ab-initio calculations demonstrate insightful novel approach into the development of Zr-based intermetallic hydrides for hydrogen storage practical applications. 相似文献
2.
《International Journal of Hydrogen Energy》2022,47(31):14361-14370
By the first-principles calculations, the sensitivity of CO, H2O and NO adsorption on Au doped SnSe2 monolayer surface is investigated. The results show that CO and H2O molecules are physically adsorbed on Au doped SnSe2 monolayer and act as donors to transfer 0.012 e and 0.044 e to the substrate, respectively. However, the NO molecule is chemically adsorbed on substrate and acts as an acceptor to obtain 0.116 e from the substrate. In addition, our results also show that the biaxial strain can effectively improve the adsorption energy and charge transfer of gas molecules adsorbed on the substrate surface. Also, the recovery time of desorbed gas molecules on the substrate surface is calculated, and the results indicate that the Au doped SnSe2 is a perfect sensing material for detection and recovery of CO and NO under ?8% strain. 相似文献
3.
《Ceramics International》2022,48(20):29959-29966
High-purity SiC ceramic devices are applied in semiconductor industry owing to their outstanding properties. Nevertheless, it is difficult to densify SiC ceramics without any sintering additive even by HP sintering. In this work, high-purity and dense SiC ceramics were fabricated by HP sintering with very low amounts of sintering aids. Residual B content was only 556 ppm and relative density was more than 99.5%. Furthermore, thermal conductivity of as-prepared SiC ceramics was improved from 155 W m?1 K?1 to 167 W m?1 K?1 by increasing holding time and their plasma corrosion resistance was promoted in the meantime. The as-prepared high-purity SiC ceramics have broad application prospects in the field of semiconductor industry. 相似文献
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Yujie Chen Yiping Song Zhen Zhang Yali Chen Qiliang Deng Shuo Wang 《Advanced functional materials》2021,31(41):2104885
Various products, including foods and pharmaceuticals, are sensitive to temperature fluctuations. Thus, temperature monitoring during production, transportation, and storage is critical. Facile indicators are required to monitor temperature conditions via color changes in real time. This study aimed to prepare and apply thiol-functionalized covalent organic frameworks (COFs) as a novel indicator for monitoring thermal history and temperature abuse. The COFs underwent obvious color changes from bright yellow to purple after exposure to different temperatures for varying durations. The reaction kinetics are analyzed under isothermal conditions, which reveal that the order of reaction rates is k−20°C < k4°C < k20°C < k35°C < k55°C. The activation energy (Ea) of the COFs is calculated using the Arrhenius equation as 50.71 kJ moL−1. The COFs are capable of sensitive color changes and offer a broad temperature tracking range, thereby demonstrating their application potential for the monitoring of temperature and time exposure history during production, transportation, and storage. This excellent performance thermal history indicator also shows promise for expanding the application field of COFs. 相似文献
7.
Xiao-Mei Sha Li-Jun Zhang Wen-Mei Chen Guang-Yao Wang Jin-Lin Li Zi-Zi Hu Zong-Cai Tu 《International Journal of Food Science & Technology》2022,57(3):1573-1586
Thermal action in extraction process had effects on characteristic tryptic peptides identification and gelling properties of porcine gelatin. SDS-PAGE, HPLC-LTQ/Orbitrap high-resolution mass spectrometry, texture analyser and rheometer were used to evaluate collagen depolymerisation degree, characteristic tryptic peptides and gelling properties of gelatins prepared in various thermal actions. Results showed that with increasing temperature and time, depolymerisation degree enlarged, while gel strength, gelling and melting temperature decreased. Mass spectra showed that 47 and 49 common characteristic tryptic peptides were identified in gelatins extracted at 50 °C and 100 °C with various times, respectively. Moreover, 34 common characteristic tryptic peptides were identified in all gelatin samples. Further comparison between this work and our previous investigations yielded 20 common characteristic tryptic peptides, which stably exist in various thermal actions. These common characteristic tryptic peptides may be very helpful for the accurate authentication of porcine gelatin. 相似文献
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Aniruddha Nag Mohammed Asif Ali Jiabei Zhou Makoto Ogawa Tatsuo Kaneko 《大分子材料与工程》2021,306(11):2100459
Aromatic and functional polymers with processibility derived from biobased starting materials are prerequisite considering sustainable society. Poly(2,5-benzimidazole)s are rigid-rod polymers to show ultrahigh thermal stability such as flame retardance, while usually suffer from poor solubility. Here, poly(benzimidazole-co-amide)s are synthesized from two biobased monomers, 3,4-diaminobenzoic acid and a semirigid comonomer, 4-aminohydrocinnamic acid. The copolymers with an amide composition of 80 mol% and higher are soluble in widely used polar solvents to fabricate the films keeping high flame retardance, which is comparable with popular high-performance polymers such as aromatic polyimides, polyetheretherketone, polyphenylene sulfide, etc. 相似文献