Article
Chemistry, Physical
Menghui Liu, Chenhui Wang, Zifan Cao, Aiqun Kong, Yusheng Gao, Jinli Zhang, You Han, Wei Li, Yan Fu
Summary: A series of 3D self-standing PtRu/Ni(OH)(2)/NF electrodes were fabricated for electrocatalytic hydrogenation of benzoic acid. The unique coral-shaped architecture of the PtRu/Ni(OH)(2) electrocatalyst possesses excellent charge transfer ability and abundant active sites. The optimized electrode achieved high conversion and selectivity rates for benzoic acid in 0.05 M H2SO4, with a record faradaic efficiency and high performance during multiple cycles.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Food Science & Technology
Hao Xu, Shuyi Qiu, Yifeng Dai, Yuangen Wu, Xiangyong Zeng
Summary: Enantiomers of lactic acid in Baijiu were analyzed, and their concentrations and distributions were studied in different types of Baijiu and with different aging years. The results showed significant variations in lactic acid content and enantiomeric ratios among different aroma types and aging years. Lactic acid enantiomers contribute to the taste perception of Baijiu, with D-lactic acid playing a more significant role.
Article
Engineering, Chemical
Jaka Orehek, Matic Cesnovar, Dusan Teslic, Blaz Likozar
Summary: The study investigated the continuous approach of crystallization, particularly focusing on the precipitation of benzoic acid molecules and promoting crystal growth through seeding. A systematic mathematical model and liquid static mixers were utilized to predict product properties and achieve a nearly perfect defined regime formation, allowing for the development of morphology independent modeling to optimize unit operation.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2021)
Article
Chemistry, Physical
Javier Cachon, Pedro Recio, Alexandre Zanchet, Sonia Marggi Poullain, Luis Banares
Summary: The photodissociation dynamics of methylamine (CH3NH2) upon photoexcitation in the blue edge of the first absorption A-band are studied. The velocity map images of methyl (CH3) fragment and corresponding translational energy distributions and angular analysis are presented. The results show two different mechanisms: prompt dissociation through conical intersection and slow dissociation on the ground state.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ajay Kumar Yadav, Bhupesh Kumar Mishra, Ashutosh Singh, Nand Kishor Gour
Summary: In this study, the aerial oxidation of primary product radicals obtained from the reaction of cyc-CF2CF2CF2CF = CH -with center dot OH is investigated. Geometry optimization and frequency calculations are performed to determine the structure of all species, and the potential energy surface is explored including transition states. Thermochemistry calculations are also carried out to determine the heat of reaction for each step. The results reveal that COF2, CHO-CFO, and CHO-CF2CF2CF2CFO are the end degradation products.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Agris Berzins, Aina Semjonova, Andris Actins, Matteo Salvalaglio
Summary: The self-association of four benzoic acid derivatives in solution was investigated, revealing that solvent type and substituents have an impact on the formation propensity and structure of self-associates. However, no clear structural link between self-associates in solution and crystal forms was observed.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Energy & Fuels
Chenyang Li, Xin Meng, Weiguang Gong, Shiyuan Chen, Zhong Xin
Summary: The present study investigated the pyrolysis kinetics, product distribution, and mechanisms of PGA using experiments and simulations. The findings reveal the pyrolysis pathway of PGA and provide guidance for its recycling.
Article
Environmental Sciences
Qing Ye, Matthew B. B. Goss, Jordan E. E. Krechmer, Francesca Majluf, Alexander Zaytsev, Yaowei Li, Joseph R. R. Roscioli, Manjula Canagaratna, Frank N. N. Keutsch, Colette L. L. Heald, Jesse H. H. Kroll
Summary: The atmospheric oxidation of dimethyl sulfide (DMS) is an important natural source of atmospheric sulfate aerosols, but the underlying chemistry that governs the product distribution and sulfate yield from DMS oxidation remains uncertain. Chamber experiments were conducted to simulate the gas-phase oxidation of DMS under various conditions, and it was found that the isomerization reactions of peroxy radicals play a significant role in product formation. The results also showed that humidity can have a significant impact on the distribution and loss of products.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Bo Lu, Xin Shao, Xin Jiang, Lina Wang, Junfei Xue, Guntram Rauhut, Gengwen Tan, Wei Fang, Xiaoqing Zeng
Summary: Diazophosphane HPN2, a heavy analogue of hydrazoic acid (HN3), was synthesized at low temperature and its structural and chemical properties were characterized. The chemical bond in HPN2 breaks under certain light conditions, leading to the formation of a phosphinyl radical.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
P. Kainourgios, P. Maroulas, C. A. Charitidis
Summary: Poly methacrylic acid (MAA) microparticles were synthesized using different formulations containing crosslinker methylene-bis-acrylamide (MBA). The effect of MBA content on the adhesion, size distribution, and quantity of silver nanoparticles was evaluated. The study found that above 20 wt% crosslinker content, silver nanoparticle adhesion to the polymer surface increased, while above 35 wt%, the microparticle morphology hindered silver ion binding and subsequent silver nanoparticle formation. Additionally, within the range of 20-35 wt% MBA content, the size distribution of silver nanoparticles could be tuned. This research provides insights into the controlled synthesis of silver nanoparticles.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Crystallography
Do-Young Hong, Hyun Su Kim, Haoxiang Zhang, Su Kyung Kang, Elsa Tsegay Tikue, Pyung Soo Lee
Summary: Silicalite-1 core/Al-ZSM-5 shell zeolite crystals were prepared for use as catalysts in methane dehydroaromatization (MDA), and it was found that the growth kinetics of the Al-ZSM-5 layer on the seeds led to a spatial distribution of acid sites advantageous for inhibiting coke deactivation. However, the presence of Si-OH nests in large crystals hindered the effective loading of Mo species at the acid sites. Future work is needed to design a synthesis method that reduces the formation of Si-OH nests.
Article
Automation & Control Systems
Min Meng, Gaoxi Xiao
Summary: This article investigates the state distribution of Markovian jump Boolean networks subject to stochastic disturbances based on the measured outputs. The considered disturbances are modeled as independent and identically distributed processes with known probability distributions. An iterative algorithm is proposed to compute conditional probability distributions of the current state and one-step predicted state based on the knowledge of the output measurements. The obtained conditional probability distributions can be applied to study the optimal state estimation, reconstructibility, and fault detection of Markovian jump Boolean networks.
IEEE TRANSACTIONS ON AUTOMATIC CONTROL
(2023)
Article
Physics, Applied
Shinji Yokogawa
Summary: This paper discusses the statistical modeling of the V (th) distribution of an ovonic threshold switch, and proposes a distribution function that explains the V (th) variation and a method for estimating and judging it, based on three representative switching mechanisms. The relationship between the segment V (th) distribution and V (th) minimum distribution is examined through Monte Carlo simulations and analytical analysis, showing that the latter approaches the Weibull distribution with different convergence speed.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Bhogeswararao Seemala, Charles E. Wyman
Summary: Biomass can be converted into low carbon footprint sustainable aviation fuels using the CADO ZSM-5 catalyst. Treatment with 0.8 M sodium hydroxide enhances the conversion process and increases liquid hydrocarbon yields and C9-C10 aromatics selectivity.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Elena Yu. Tupikina, Vladislav O. Korostelev, Danil V. Krutin, Peter M. Tolstoy
Summary: This study computationally investigated the geometry and IR parameters of arsinic acid (H2AsOOH) and its hydrogen-bonded complexes in different media. The effects of the medium on the complexes were examined both implicitly using the IEFPCM model and explicitly by considering hydrogen-bonded complexes with various hydrogen bond donors or acceptors. The results showed that the transition from vacuum to a polar medium caused changes in the geometry and IR parameters of the complexes, with weak hydrogen bonds becoming weaker and strong and medium hydrogen bonds becoming stronger. The preferential solvation of charge-separated structures was identified as the driving force behind these changes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Analytical
Yan Jia, Yiying Wang, Yongli Zhang, Jiayue Wang, Yanxi Pei, Zhiqing Wang, Peng Li, Keli Han
Summary: The study developed novel fluorescent probes CBLP and CSEP for effective monitoring of cystathionine lyase activity, providing a new approach for the analysis of cystathionine lyase in biological processes.
ANALYTICAL CHEMISTRY
(2022)
Article
Optics
Siping Liu, Bin Yang, Junsheng Chen, Daoyuan Zheng, Zhe Tang, Weiqiao Deng, Keli Han
Summary: This study presents the colloidal synthesis of lead-free vacancy-ordered Cs2HfCl6 perovskite NCs using hafnium acetylacetonate as metal precursors and proposes a passivation strategy for sub-bandgap trap states by doping Sb3+ ions. Additionally, the introduction of lanthanide ions enables tunable multicolor emissions in Cs2HfCl6 NCs, providing effective strategies for tuning the optical properties of lead-free vacancy-ordered perovskite NCs.
LASER & PHOTONICS REVIEWS
(2022)
Article
Chemistry, Multidisciplinary
Xiaochen Wang, Tianxin Bai, Bin Yang, Ruiling Zhang, Daoyuan Zheng, Junke Jiang, Shuxia Tao, Feng Liu, Ke-li Han
Summary: The study introduces all-inorganic germanium salts, GeX4, as robust and less hazardous alternatives for improving the material properties of both Pb-based and Pb-free PNCs. GeX4 does not introduce the Ge element into the final nanocrystals, resulting in significantly improved photoluminescence quantum yield and phase stability. Theoretical calculations suggest that Ge halide precursors provide favorable conditions for the formation of defect-suppressed nanoparticles.
Article
Chemistry, Physical
Jin-Dou Huang, Feng Lin, Shibo Cheng, Huipeng Ma
Summary: The potential energy surfaces (PESs) of intramolecular proton transfer (IPT) reactions in the ground state and excited state of N,N'-bis(salicylidene)-[2-(3',4'-diaminophenyl)benzthiazole] (BTS) were constructed. It was found that the IPT reactions in the ground state were inhibited, while the excited-state IPT reaction was barrierless and exothermic. The Cu(II) inhibitor in the IPT reaction played a major role in fluorescence quenching. The calculated vertical excitation energies of BTS and its photoisomerization products reproduced the experimental absorption and emission spectra, and the triple fluorescence emission profile was redefined.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Huipeng Ma, Feng Lin, Shibo Cheng, Jin-Dou Huang
Summary: In this study, the electronic structures and conducting properties of BN-embedded perylene diimides (B2N2-PDIs) were systematically investigated. The substitution of C-C units with B-N units in the pi-electron core was found to significantly affect the reorganization energies, ionization potential, and electron affinity of the PDIs. It was also revealed that B2N2-PDIs have the potential to be developed as high-efficiency n-type organic semiconductor materials. Additionally, the three-dimensional angular resolution anisotropic mobility of 6-CH, 6-EH, and 6-DIPP was simulated for the first time, and their charge carrier-transport properties were characterized.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Haibei Huang, Lijuan Xue, Gang Lu, Shibo Cheng, Yuxiang Bu
Summary: We investigate the structures of hydrated electrons (e(aq)(-)) in clathrate hydrates (CHs), a solid phase of water. Using various computational methods, we find that e(aq)(-) can form a node in CHs, which is a H2O defect composed of four unsaturated hydrogen bonds. The guest molecules in CHs can alter the electronic structure of the e(aq)(-)@node, leading to experimentally observed optical absorption spectra. These findings extend our understanding of hydrated electrons in porous aqueous systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Lijuan Xue, Haibei Huang, Suqing Wu, Xinyu Song, Gang Lu, Shibo Cheng, Yuxiang Bu
Summary: The persistent structure dynamics of chromophores in a solvent play a crucial role in singlet fission (SF) phenomena by breaking structure symmetry and tuning electronic properties. However, understanding how dynamic factors manipulate SF dynamics is challenging. In this study, a dynamic symmetry-breaking strategy is proposed to manipulate intramolecular SF and reveal channel-ergodic characters. The results show that dynamic symmetry-breaking leads to the formation of SF channels with distinct probability distributions, determining the dominant SF mechanism and exhibiting channel conversion and ergodic behavior, consistent with experimental observations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Xin Mao, Zhongyi Wang, Fen Zhang, Hong Yin, Xin Xu, Junsheng Chen, Zhen Chen, Junhua Luo, Keli Han, Ruiling Zhang
Summary: In this paper, the synthesis and photophysical properties of high-quality Sb3+-doped 0D Rb2ScCl5(H2O) perovskite single crystals are reported. It is found that the emission quantum yield can be dramatically enhanced from less than 1% to about 53% via Sb3+ doping. Spectroscopic characterizations indicate that the photoluminescence enhancement is a result of the efficient energy transfer from Sb3+ to the emissive self-trapped excitons. Additionally, 0.2%Sb3+:Rb2ScCl5(H2O) single crystals exhibit potential application in direct X-ray detection with a high sensitivity of 58.5 mu C Gy-1 cm-2.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Analytical
Run Mu, Shu Li, Tong Wang, Zhengwei Lu, Qian Qin, Shi-Bo Cheng, Dexin Yu, Jinhua Zhan, Jing Chen
Summary: The electric field-regulated click reaction surface-enhanced Raman spectroscopy (e-Click-SERS) is a rapid and specific method for identifying DNA oxidative damage sites. The e-Click-SERS method utilizes cysteamine-modified porous Ag filaments as electrodes, amine-aldehyde click reaction sites, and SERS substrates, and exhibits sensitivity, rapid response, and interference resistance in analyzing furfural as a biomarker of oxidative damage. The interference from 13 common plasma metabolites is eliminated due to the exclusive adaptation of the amine-aldehyde click reaction. The technique allows for in situ analysis of biological samples and holds great potential for point-of-care testing in detecting DNA oxidative damage.
ANALYTICAL CHEMISTRY
(2023)
Review
Physics, Multidisciplinary
Si-Qi Liu, De-Kang Li, Jun Li, Hao Wang, Yun-Ting Bu, Jie Su, Jing Chen, Shi-Bo Cheng
Summary: As a special class of stable atomic clusters, superatoms have attracted attention as a research topic in recent decades. They can imitate the chemistry and physics of individual atoms and have potential applications in various fields. Traditional strategies for superatom design have limitations, and this review focuses on the discovery of novel methodologies, specifically external-field regulated strategies (EFRS). The benefits, challenges, and future research topics of EFRS are discussed.
ADVANCES IN PHYSICS-X
(2023)
Article
Chemistry, Physical
Xin Mao, Zhongyi Wang, Fen Zhang, Hong Yin, Xin Xu, Junsheng Chen, Zhen Chen, Junhua Luo, Keli Han, Ruiling Zhang
Summary: In this study, high-quality Sb3+-doped 0D Rb2ScCl5(H2O) perovskite single crystals were synthesized and their photophysical properties were investigated. The introduction of Sb3+ dramatically enhanced the emission quantum yield from less than 1% to about 53%. Spectroscopic characterizations revealed that the enhancement was attributed to efficient energy transfer from Sb3+ to the emissive self-trapped excitons (STE). Moreover, 0.2%Sb3+:Rb2ScCl5(H2O) single crystals showed potential applications in direct X-ray detection with a high sensitivity of 58.5 mu C Gy(-1) cm(-2).
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Review
Materials Science, Multidisciplinary
Pengfei Cheng, Keli Han, Junsheng Chen
Summary: Metal halide perovskites, with their excellent photophysical properties, have attracted extensive attention in the field of photocatalysis. However, the toxicity and instability issues of conventional lead-based perovskites limit their application prospects. The rapid development of lead-free halide perovskites (LFHPs) provides new opportunities for photocatalysis. This Review summarizes the recent progresses of LFHPs for photocatalytic applications and discusses strategies to improve their performance and stability.
ACS MATERIALS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Sujun Ji, Xuan Meng, Xiaochen Wang, Tianxin Bai, Ruiling Zhang, Bin Yang, Keli Han, Junke Jiang, Feng Liu
Summary: In this study, CsAgCl2 nanocrystals with tunable particle size and desirable warm white-light emission were synthesized using europium chloride and cadmium chloride. The quantum efficiency of the nanocrystals was improved by trace doping with antimony (Sb3+).
MATERIALS CHEMISTRY FRONTIERS
(2022)
Article
Physics, Applied
Ming Shi, Bin Yang, Siping Liu, Ruiling Zhang, Keli Han, Can Li, Rengui Li
Summary: In this study, stable lead-free broadband emission under ambient conditions was achieved by introducing antimony (Sb) doping. The doping of Sb regulated the transfer of free excitons to extrinsic self-trapped excitons (STEs) and reduced nonradiative recombination, which are responsible for the significantly enhanced broad emission. Femtosecond transient absorption results elucidated the exciton dynamics and confirmed this mechanism.
ENERGY MATERIAL ADVANCES
(2022)
Review
Chemistry, Multidisciplinary
Panwang Zhou, Keli Han
Summary: This review provides a systematic and comprehensive summary of the recent development and applications of excited-state intramolecular proton transfer-based aggregation-induced emission luminogens (ESIPT-based AIEgens). It classifies the constructed AIEgens based on the relation between ESIPT and AIE unit and reviews their applications in various fields. The review also discusses the recent advances in theoretical methods for studying molecular photochemistry in crystals and their applications in ESIPT-based AIEgens. The remaining challenges in this field and the need for further research are also addressed.
