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双钙钛矿Zn2FeTaO6电子结构和自发电极化的第一性原理研究
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作者 刘仕晨 蔡田怡 雎胜 《应用物理》 2016年第3期23-29,共7页
基于第一性原理方法,我们研究了双钙钛矿Zn2FeTaO6的晶体结构、电子结构、以及铁电性质。计算结果表明Zn2FeTaO6中的Zn2+离子,Fe3+离子和Ta5+离子均偏离氧八面体的中心。同时,基于线性响应理论Born有效电荷计算显示其自发电极化强度为79... 基于第一性原理方法,我们研究了双钙钛矿Zn2FeTaO6的晶体结构、电子结构、以及铁电性质。计算结果表明Zn2FeTaO6中的Zn2+离子,Fe3+离子和Ta5+离子均偏离氧八面体的中心。同时,基于线性响应理论Born有效电荷计算显示其自发电极化强度为79.6 μC/cm2。我们还利用杂化泛函理论进一步研究了Zn2FeTaO6的能带结构,发现带隙宽度约为2.6 eV,与多铁材料BiFeO3接近,显示Zn2FeTaO6在铁电光伏领域的潜在应用。 展开更多
关键词 第一性原理 Zn2FeTaO6 多铁性 铁电光伏
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Polarized imaging dynamic light scattering for simultaneous measurement of nanoparticle size and morphology
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作者 Bingyao Wang tianyi cai +2 位作者 Xiaoshu cai Wu Zhou Zeqi Liu 《Particuology》 SCIE EI CAS CSCD 2024年第2期213-223,共11页
The performance of nanoparticles is often affected by particle size and morphology.Currently,electron microscopy or atomic force microscopy is typically utilized to determine the size and morphology of nanoparticles.H... The performance of nanoparticles is often affected by particle size and morphology.Currently,electron microscopy or atomic force microscopy is typically utilized to determine the size and morphology of nanoparticles.However,there are issues such as difficult sample preparation,long processing times,and challenges in quantitative characterization.Therefore,it is of great significance to develop a fast,accu-rate,and statistical method to measure the size and morphology of nanoparticles.In this study,a new method,called polarized imaging dynamic light scattering(PIDLS),is proposed.The nanoparticles are irradiated with a vertical linearly polarized laser beam,and a polarization camera collected the dynamic light scattering images of particles at four different polarization directions(0°,45°,90°,and 135°)at a scattering angle of 90°.The average particle size and distribution are obtained using the imaging dy-namic light scattering method at 0°polarization direction,and the morphology of the particles is ob-tained based on the depolarization patterns of the scattered light.The optical sphericityΦis defined based on the degree of linear polarization(DoLP).It is also implemented for the quantitative evaluation of the sphericity of the nanoparticles,including spherical,octahedral,nanoplate,nanorod,and linear ones.Together with the Poincarésphere parameterψ,the morphology of the nanoparticles can be roughly identified.In addition,PIDLS enables the measurement of particle size and morphology distributions simultaneously for evaluating the uniformity of particles.The effectiveness of PIDLS is verified by the measurement of five kinds of industrial titanium dioxide as well. 展开更多
关键词 Imaging dynamic light scattering Polarized light scattering Non-spherical nanoparticles MORPHOLOGY Online measurement
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Operando modeling and measurements:Powerful tools for revealing the mechanism of alkali carbonate-based sorbents for CO_(2)capture in real conditions
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作者 tianyi cai Mengshi WANG +3 位作者 Xiaoping CHEN Ye WU Jiliang MA Wu ZHOU 《Frontiers in Energy》 SCIE CSCD 2023年第3期380-389,共10页
Alkalicarbonate-based sorbents(ACSs),including Na_(2)CO_(3)-and K2CO_(3)-based sorbents,are promising for CO_(2)capture.However,the complex sorbent components and operation conditions lead to the versatile kinetics of... Alkalicarbonate-based sorbents(ACSs),including Na_(2)CO_(3)-and K2CO_(3)-based sorbents,are promising for CO_(2)capture.However,the complex sorbent components and operation conditions lead to the versatile kinetics of CO_(2)sorption on these sorbents.This paper proposed that operando modeling and measurements are powerful tools to understand the mechanism of sorbents in real operating conditions,facilitating the sorbent development,reactor design,and operation parameter optimization.It reviewed the theoretical simulation achievements during the development of ACSs.It elucidated the findings obtained by utilizing density functional theory(DFT)calculations,ab initio molecular dynamics(AIMD)simulations,and classical molecular dynamics(CMD)simulations as well.The hygroscopicity of sorbent and the humidity of gas flow are crucial to shifting the carbonation reaction from the gas-solid mode to the gas-liquid mode,boosting the kinetics.Moreover,it briefly introduced a machine learning(ML)approach as a promising method to aid sorbent design.Furthermore,it demonstrated a conceptual compact operando measurement system in order to understand the behavior of ACSs in the real operation process.The proposed measurement system includes a micro fluidizedbed(MFB)reactor for kinetic analysis,a multi-camera sub-system for 3D particle movement tracking,and a combined Raman and IR sub-system for solid/gas components and temperature monitoring.It is believed that this system is useful to evaluate the real-time sorbent performance,validating the theoretical prediction and promoting the industrial scale-up of ACSs for CO_(2)capture. 展开更多
关键词 CO_(2)capture CARBONATION theoretical modeling operando techniques reaction visualization
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基于化学链的氨生产--一种有前途的非碳燃料生产途径
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作者 赖清华 蔡天意 +11 位作者 Shik Chi Edman Tsang 陈侠 叶润平 徐政和 Morris DArgyle 丁冬 陈咏梅 王键吉 Armistead GRussell 吴烨 刘健 范貌宏 《Science Bulletin》 SCIE EI CAS CSCD 2022年第20期2124-2138,M0004,共16页
氨既是最基本的化工原料之一,也是一种很有前景的非碳燃料,可用于防止全球变暖.氨主要由1909年开发的曾获得两项诺贝尔奖的哈伯-博世工艺制成.然而该工艺过程有一些缺点,包括高碳足迹和需要苛刻的反应条件.有数据统计,用于全世界的合成... 氨既是最基本的化工原料之一,也是一种很有前景的非碳燃料,可用于防止全球变暖.氨主要由1909年开发的曾获得两项诺贝尔奖的哈伯-博世工艺制成.然而该工艺过程有一些缺点,包括高碳足迹和需要苛刻的反应条件.有数据统计,用于全世界的合成氨上的能源占全球天然气产量的3%~5%和全球能源消耗的1%~2%.这使得开发替代的合成氨的方法很有必要.基于化学链的氨生产使用氮载体材料,可以在大气压下运行并实现高产品选择性和高能源效率.迄今为止,在这个关键领域还缺乏关于氮载体和基于化学链的氨生产系统的综述和展望.本文旨在全面回顾化学链的氨生产的最新进展,并总结性地展望了化学链的氨生产的未来发展.本文首先讨论了可持续的、基于化学链的氨生产的途径和氨的利用;然后,根据反应物和中间步骤将基于化学链的氨生产系统性地分为四类.此外,文章还全面回顾了每一类基于化学链的氨生产的氮载体的最新发展和所需的热力学性质;最后对基于化学链的氨生产技术的发展方向进行了展望. 展开更多
关键词 化学链 化工原料 数据统计 载体材料 热力学性质 中间步骤 诺贝尔奖 全球变暖
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