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101.
The rational design of Pt-based catalysts for the low-temperature water-gas-shift (LT-WGS) reaction is an active research field because of its important role played in the fuel cell-based hydrogen economy, especially in mobile applications. Previous theoretical analyses have suggested that Pt alloys, leading to a weaker CO binding affinity than the Pt metal, could help alleviate CO poisoning and thus should be promising catalysts of the LT-WGS reaction. However, experimental research along this line was rather ineffective in the past decade. In the present work, we employed the state-of-the-art kinetic Monte Carlo (KMC) simulations to examine the influences of the electronic effect by introducing sub-surface alloys and/or core–shell structures, and the synergetic effect by introducing single atom alloys on the catalytic performance of Pt-alloy catalysts. Our KMC simulations have highlighted the importance of the OH binding affinity on the catalyst surfaces to reduce the barrier of water dissociation as the rate determining step, instead of the CO binding affinity as has been emphasized before in conventional mean-field kinetic models. Along this new direction of catalyst design, we found that Pt–Ru synergetic effects can significantly increase the activity of the Pt metal, leading to Ru1–3@Pt alloys with a tetrahedron site of one surface-three subsurface Ru atoms on the Pt host, showing a turnover frequency of about five orders of magnitude higher than the Pt metal.KMC simulations show that decreasing the barrier of H2O decomposition is more beneficial than decreasing the CO binding affinity in LT-WGS, while the latter was overemphasized by MF-MKM. Here Ru1–3@Pt alloy is proposed as a promising catalyst. 相似文献
102.
Zecong Qin Chuyi Huang Z.N.Buck W.Kreuzpaintner S.M.Amir A.Salman Fan Ye Junpei Zhang Chenyang Jiang Tianhao Wang Xin Tong 《中国物理快报》2021,(5):16-20
At the China Spallation Neutron Source(CSNS), we have developed a custom gas-filling station, a glassblowing workshop, and a spin-exchange optical pumping(SEOP) system for producing high-quality ~3He-based neutron spin filter(NSF) cells. The gas-filling station is capable of routinely filling ~3He cells made from GE180 glass of various dimensions, to be used as neutron polarizers and analyzers on beamlines at the CSNS. Performance tests on cells fabricated at our gas-filling station are conducted via neutron transmission and nuclear-magneticresonance measurements, revealing nominal filling pressures, and a saturated ~3He polarization in the region of 80%, with a lifetime of approximately 240 hours. These results demonstrate our ability to produce competitive NSF cells to meet the ever-increasing research needs of the polarized neutron research community. 相似文献
103.
Yuchao Feng Xia Fan Shu Zhang Miao Yu Tong Wu Ying Liang Changyuan Wang Hongzhi Yang 《Molecules (Basel, Switzerland)》2022,27(12)
An ultra-high-performance liquid chromatography coupled with high-field quadrupole-orbitrap mass spectrometry (UHPLC-QE-MS) histological platform was used to analyze the effects of two thermal processing methods (cooking and steaming) on the nutritional metabolic components of black beans. Black beans had the most amino acids, followed by lipids and polyphenols, and more sugars. Multivariate statistical analysis indicated that heat processing significantly affected the metabolic component content in black beans, with effects varying among different components. Polyphenols, especially flavonoids and isoflavones, were highly susceptible. A total of 197 and 210 differential metabolites were identified in both raw black beans and cooked and steamed black beans, respectively. Cooking reduced the cumulative content of amino acids, lipids, polyphenols, sugars, and nucleosides, whereas steaming reduced amino acid and lipid content, slightly increased polyphenol content, and significantly increased sugar and nucleoside content. Our results indicated that metabolic components were better retained during steaming than cooking. Heat treatment had the greatest impact on amino acids, followed by polyphenols, fatty acids, sugars, and vitamins, indicating that cooking promotes the transformation of most substances and the synthesis of a few. The results of this study provide a basis for further research and development of nutritional products using black beans. 相似文献
104.
本文用反相微乳液法制备了纳米Ag2S,并用作卤化银乳剂的硫增感剂,研究了其增感效果、增感规律及可能的增感机理.反相微乳液由异辛烷、表面活性剂AOT钠盐和水形成;制得的Ag2S粒径3—5 nm;用制得颗粒增感卤化银乳剂,获得的感光性能优越于用Na2S2O3水溶液增感;增感规律的研究表明,随着乳剂中纳米Ag2S浓度的增加,模型乳剂感光度迅速提高、灰雾变化不大,并在100—200μmol/molAg左右获得最佳感光性能,进一步增加浓度则感光度呈下降趋势、灰雾升高;获得最佳感光性能所需的化学增感时间很短,约40分钟,之后感光度不再增加、灰雾上升;用漫反射光谱(DRS)作探针,跟踪记录增感时卤化银微晶表面上纳米Ag2S增感剂颗粒的演变,为新型纳米增感剂的优异增感特性提供了机理性解释. 相似文献
105.
Mingzhu Du Shuanghong Yang Tong Jiang Tingting Liang Ying Li Shuzhen Cai Qingping Wu Jumei Zhang Wei Chen Xinqiang Xie 《Molecules (Basel, Switzerland)》2022,27(14)
Expression and purification of β-galactosidases derived from Bifidobacterium provide a new resource for efficient lactose hydrolysis and lactose intolerance alleviation. Here, we cloned and expressed two β-galactosidases derived from Bifidobacterium. The optimal pH for BLGLB1 was 5.5, and the optimal temperature was 45 °C, at which the enzyme activity of BLGLB1 was higher than that of commercial enzyme E (300 ± 3.6 U/mg) under its optimal conditions, reaching 2200 ± 15 U/mg. The optimal pH and temperature for BPGLB1 were 6.0 and 45 °C, respectively, and the enzyme activity (0.58 ± 0.03 U/mg) under optimum conditions was significantly lower than that of BLGLB1. The structures of the two β-galactosidase were similar, with all known key sites conserved. When o-nitrophenyl-β-D-galactoside (oNPG) was used as an enzyme reaction substrate, the maximum reaction velocity (Vmax) for BLGLB1 and BPGLB1 was 3700 ± 100 U/mg and 1.1 ± 0.1 U/mg, respectively. The kinetic constant (Km) of BLGLB1 and BPGLB1 was 1.9 ± 0.1 and 1.3 ± 0.3 mmol/L, respectively. The respective catalytic constant (kcat) of BLGLB1 and BPGLB1 was 1700 ± 40 s−1 and 0.5 ± 0.02 s−1, respectively; the respective kcat/Km value of BLGLB1 and BPGLB1 was 870 L/(mmol∙s) and 0.36 L/(mmol∙s), respectively. The Km, kcat and Vmax values of BLGLB1 were superior to those of earlier reported β-galactosidase derived from Bifidobacterium. Overall, BLGLB1 has potential application in the food industry. 相似文献
106.
根据π电子的紧束缚模型,将电子的次近邻和第三近邻跳跃能考虑在内,得到扶手椅型石墨烯纳米带(AGRNs)能带结构的解析解.讨论了由次近邻和第三近邻电子跳跃引起的能带和能隙变化,发现次近邻和第三近邻跳跃分别对带隙产生增大和减小的影响. 比较了边界弛豫与非近邻跳跃之间的互相竞争关系. 当纳米带的宽度n为奇数时,二维石墨面的紧束缚模型中所固有的van Hove奇异性表现为AGRNs中的无色散带. 当AGRNs宽度增加时,能谱趋向于二维石墨烯时的能谱结构.
关键词:
扶手椅型石墨烯纳米带
非近邻跳跃
边界弛豫
电子结构 相似文献
107.
108.
First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films 下载免费PDF全文
Most amorphous carbon(a-C)applications require films with ultra-thin thicknesses;however,the electronic structure and opto-electronic characteristics of such films remain unclear so far.To address this issue,we developed a theoretical model based on the density functional theory and molecular dynamic simulations,in order to calculate the electronic structure and opto-electronic characteristics of the ultra-thin a-C films at different densities and temperatures.Temperature was found to have a weak influence over the resulting electronic structure and opto-electronic characteristics,whereas density had a significant influence on these aspects.The volume fraction of sp3 bonding increased with density,whereas that of sp2 bonding initially increased,reached a peak value of 2.52 g/cm3,and then decreased rapidly.Moreover,the extinction coefficients of the ultra-thin a-C films were found to be density-sensitive in the long-wavelength regime.This implies that switching the volume ratio of sp2 to sp3 bonding can effectively alter the transmittances of ultra-thin a-C films,and this can serve as a novel approach toward photonic memory applications.Nevertheless,the electrical resistivity of the ultra-thin a-C films appeared independent of temperature.This implicitly indicates that the electrical switching behavior of a-C films previously utilized for non-volatile storage applications is likely due to an electrically induced effect and not a purely thermal consequence. 相似文献
109.
110.