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91.
利用密度泛函理论(DFT)B3LYP/aug-cc-PVTZ方法对BeF和BeF2分子进行计算, BeF分子的基态电子态为X2Σ+,平衡核间距Re=0.1367 nm,BeF2分子最稳定构型为D∞h构型,基态电子态为X1Σg+,离解能De=13.4 eV。利用最小二乘法拟合了BeF分子基态的Murrell-Sorbie势能函数,并得到其光谱数据与力常数。结合全局多体项展式方法,导出了基态BeF2分子基态势能函数的解析表达式,该函数准确反映了BeF2分子的结构以及静态反应特征,这些结果为进一步探索BeF2的微观分子反应动力学提供了基础。 相似文献
92.
Er-Xia Chen Mei Qiu Yong-Fan Zhang Liang He Ya-Yong Sun Hui-Li Zheng Xin Wu Jian Zhang Qipu Lin 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2022,134(1):e202111622
Two new chemically stable metalloporphyrin-bridged metal-catechol frameworks, InTCP-Co and FeTCP-Co, were constructed to achieve artificial photosynthesis without additional sacrificial agents and photosensitizers. The CO2 photoreduction rate over FeTCP-Co considerably exceeds that obtained over InTCP-Co, and the incorporation of uncoordinated hydroxyl groups, associated with catechol, into the network further promotes the photocatalytic activity. The iron-oxo coordination chain assists energy band alignment and provides a redox-active site, and the uncoordinated hydroxyl group contributes to the visible-light absorptance, charge-carrier transfer, and CO2-scaffold affinity. With a formic acid selectivity of 97.8 %, FeTCP-OH-Co affords CO2 photoconversion with a reaction rate 4.3 and 15.7 times higher than those of FeTCP- Co and InTCP-Co, respectively. These findings are also consistent with the spectroscopic study and DFT calculation. 相似文献
93.
Wang Shu Qiu Lijuan Li Changjiang Zheng Yuchuan Pan Le 《Research on Chemical Intermediates》2022,48(5):1971-1988
Research on Chemical Intermediates - A porous CuO/MnO2 catalyst was synthesized by a gas release-assisted method. Due to the participation of gases (H2O, NH3, CO2) released from ammonia and... 相似文献
94.
Zhao Bencheng Yue Xuejie Tian Qiong Qiu Fengxian Zhang Tao 《Cellulose (London, England)》2022,29(3):1981-1992
Cellulose - The energy consumption for building cooling occupies non-ignorable part of global energy consumption, causing the increasing aggravation of energy crisis and environmental... 相似文献
95.
木质素是一种天然芳香族聚合物,约占木质纤维素的30%,是唯一通过裂解C―O醚键和C―C键生产芳香族化学品或液体燃料的可再生芳香族资源。迄今为止,对木质素氢解制备有价值化合物的研究主要集中在相对不稳定的C―O键的裂解上,这限制了木质素氢解的效率。采用水热法和湿浸渍法制备了多功能Pt/NbPWO催化剂。通过破坏碱木质素中的C―O键和C―C键,可以得到产率为18.02%的芳香族单体。该反应不仅可以断裂木质素聚合物中醚键,同时也可以断裂部分关键的C―C键。其氢解机理可能是丰富的Brønsted酸和Lewis酸位点参与了C―C的活化。此外,重点分析载体和Pt物种在Pt/NbPWO催化剂中的协同作用。 相似文献
96.
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98.
High order refractions have been found to have a great impact on optical particle sizing using phase-Doppler anemometry (PDA) especially when the relative refractive index of the media is less than one. The high order refractions cannot be neglected because of the differences in spatial frequencies and motion directions of each order. A model of phase-size correlation is proposed that considers these high order refractions. By using the conversion factors of the high order refractions, the particle diameter can be determined. The capability of the newly developed method was evaluated by using generalized Lorenz Mie theory (GLMT), which was validated by experiments. The results of the simulation and experiments are compared with those based on the conventional method. An optimization method for accurately sizing air bubbles in water has been suggested. 相似文献
99.
Heng Zhou Mingle Liao Shu‐Wei Huang Linjie Zhou Kun Qiu Chee Wei Wong 《Laser \u0026amp; Photonics Reviews》2016,10(6):1054-1061
Nonlinear wave mixing in mesoscopic silicon structures is a fundamental nonlinear process with broad impact and applications. Silicon nanowire waveguides, in particular, have large third‐order Kerr nonlinearity, enabling salient and abundant four‐wave‐mixing dynamics and functionalities. Besides the Kerr effect, in silicon waveguides two‐photon absorption generates high free‐carrier densities, with corresponding fifth‐order nonlinearity in the forms of free‐carrier dispersion and free‐carrier absorption. However, whether these fifth‐order free‐carrier nonlinear effects can lead to six‐wave‐mixing dynamics still remains an open question until now. Here we report the demonstration of free‐carrier‐induced six‐wave mixing in silicon nanowires. Unique features, including inverse detuning dependence of six‐wave‐mixing efficiency and its higher sensitivity to pump power, are originally observed and verified by analytical prediction and numerical modeling. Additionally, asymmetric sideband generation is observed for different laser detunings, resulting from the phase‐sensitive interactions between free‐carrier six‐wave‐mixing and Kerr four‐wave‐mixing dynamics. These discoveries provide a new path for nonlinear multi‐wave interactions in nanoscale platforms.
100.
利用一维扩展过程的奇点理论并结合能量包络的随机平均法,考查“隐藏在余维2分岔点之后”的同宿分岔系统受参激白噪声影响的分岔行为。 相似文献