Journal of CO2 Utilization
·
2022
·
IF 8.321
Ying Wang,Kai Yan,Zi-Qing Du,Jia-Jie Long
A special magenta dye SCFX-AYRL with dichlorotriazine as reactive group, designed as one of supercritical trichromatic dyes, was successfully synthesized for sustainable coloration of natural fibers in supercritical fluid of carbon dioxide (SCF-CO 2 ). The products were characterized and tested by FT-IR, 1 H NMR, LC-MS, EA and Uv-Vis spectra. Moreover, Gaussian software was also employed to assist a theoretical design of the dye and its precursor, such as the optimization of structure conformations, the calculation of frontier molecular orbitals and parameters, and the prediction of characteristic absorption wavelength. The obtained results show that the molecular structure and color characteristics of the synthesized dye well met the expected theoretical design and calculations. Particularly, the powerfully excited molecular orbitals facilitated the first electron transition from the highest occupied orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) by contributing characteristic singlet absorption bands for the precursor and its target dye. Moreover, an energy gap (Δ E ) calculation between the LUMO and the HOMO was performed to predict color hue shift, and was well consistent with experimental detects. A successful application of the special dye on natural protein fibers was observed for eco-friendly coloration in SCF-CO 2 with high color strength, fixation efficiency over 90.0 %, as well as high brilliant color and fastness.
研究领域:
化学工程
·
纺织科学
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
Nature Communications
·
2020
·Vol. 11
·期 1
·1-7
·
IF 12.121
Liu Xu,Xu Wen Wu,Huang Xinyu,Wang Endong,Cai Xiao,Zhao Yue,Li Jin,Xiao Min,Zhang Chunfeng,Gao Yi,Ding Weiping,Zhu Yan
The discovery of atomically precise nanoclusters is generally unpredictable, and the rational synthesis of nanoclusters guided by the theoretical design is still in its infancy. Here we present a de novo design of Au 36 (SR) 24 nanoclusters, from theoretical prediction to experimental synthesis and characterization of their physicochemical properties. The crystal structure of an Au 36 (SR) 24 nanocluster perfectly matches the simulated structural pattern with Au 4 tetrahedral units along a two-dimensional growth. The Au 36 (SR) 24 nanocluster indeed differs from its structural isomer whose kernel is dissected in an Au 4 tetrahedral manner along a one-dimensional growth. The structural isomerism in the Au 36 (SR) 24 nanoclusters further induces distinct differences in ultrafast electron dynamics and chirality. This work will not only promote the atomically precise synthesis of nanoclusters enlightened by theoretical science, but also open up exciting opportunities for underpinning the widespread applications of structural isomers with atomic precision.
研究领域:
纳米材料科学
·
物理化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Scientific Reports
·
2016
·Vol. 6
·期 1
·1-20
·
IF 5.228
Xiao Deli,Zhang Chan,He Jia,Zeng Rong,Chen Rong,He Hua
Simple, accurate and high-throughput pretreatment method would facilitate large-scale studies of trace analysis in complex samples. Magnetic mixed hemimicelles solid-phase extraction has the power to become a key pretreatment method in biological, environmental and clinical research. However, lacking of experimental predictability and unsharpness of extraction mechanism limit the development of this promising method. Herein, this work tries to establish theoretical-based experimental designs for extraction of trace analytes from complex samples using magnetic mixed hemimicelles solid-phase extraction. We selected three categories and six sub-types of compounds for systematic comparative study of extraction mechanism, and comprehensively illustrated the roles of different force (hydrophobic interaction, π-π stacking interactions, hydrogen-bonding interaction, electrostatic interaction) for the first time. What’s more, the application guidelines for supporting materials, surfactants and sample matrix were also summarized. The extraction mechanism and platform established in the study render its future promising for foreseeable and efficient pretreatment under theoretical based experimental design for trace analytes from environmental, biological and clinical samples.
研究领域:
分析化学
·
环境科学
·
生物医学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
APPLIED CATALYSIS B-ENVIRONMENTAL
·
2021
·
IF 19.503
Hong Yu Zhou,Yan Bin Qu,Jian Chen Li,Zhi Li Wang,Chun Cheng Yang,Qing Jiang
Carbon-free electrocatalytic nitrogen reduction reaction (NRR) is an attractive replacement of the current Haber-Bosch method. However, there is a lack of suitable electrocatalysts that simultaneously achieve both high activity and selectivity, hindering the practical applications of NRR. Herein we theoretically design an electron-deficient surface of MoB 2 for preferential N 2 adsorption and thus increase the local concentration of N 2 around the active sites. These lead to outstanding NRR selectivity that can evidently retard the competing HER even at the NRR operating potential. The corresponding theoretical limiting potential for NRR is as low as − 0.34 V. Our proof-of-concept experiment confirms the above theoretical design, in which excellent NRR performances (NH 3 yield rate of ~ 40.94 μg h −1 mg −1 , FE of ~ 30.84%) have been achieved. The strategy of inducing electron deficiency on active sites provides new insight into the rational design of NRR electrocatalysts for realizing green and effective ammonia synthesis in practical applications.
研究领域:
材料科学
·
化学工程
·
催化
·
电化学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）