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, Physical
Yu-Jing Duan, Yang Zhao, Shi-Bo Cheng, Qiang Wei
Summary: In this study, the effect of an oriented external electric field (OEEF) on the geometric and electronic structures as well as the spectroscopic properties of quasi-cubic W4C4 cluster was investigated using density functional theory (DFT) calculations. The OEEF was found to have the capability to continuously and precisely modulate the electronic properties of W4C4, exhibiting superhalogen behavior. Additionally, the downward movement of the lowest unoccupied molecular orbital level of the cluster accompanied by the enhancement of OEEF intensity was identified as the origin of the electron affinity increment. Moreover, the photoelectron spectra peaks of W4C4- shifted to higher energy areas with increasing OEEF strength, demonstrating blue-shift behavior.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Yuhan Jia, Jun Li, Miaofei Huang, Lijun Geng, Hanyu Zhang, Shi-Bo Cheng, Yuanping Yi, Zhixun Luo
Summary: A comprehensive study on the oxidation reactions of Rh-n(+) (n = 3-30) rhodium clusters reveals a size-dependent ladder oxygenation phenomenon, with Rh3,4O4+, Rh5-7O6+, and Rh8-13O8+ clusters dominating the mass distributions. The oxygen binding modes are closely associated with the ladder oxidation, with different clusters exhibiting different binding modes. The findings have implications for the design of cluster-genetic materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Xiao-Xiao Dong, Yang Zhao, Jun Li, Hao Wang, Yuxiang Bu, Shi-Bo Cheng
Summary: A novel dual external field strategy is proposed for constructing hyperhalogens, showing the ability to enhance electron affinity, increase stability, and precisely regulate EA. Experimental validation further confirms the reliability of this strategy.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Nanoscience & Nanotechnology
Xiaochen Wang, Tianxin Bai, Xuan Meng, Sujun Ji, Ruiling Zhang, Daoyuan Zheng, Bin Yang, Junke Jiang, Ke-li Han, Feng Liu
Summary: This study successfully synthesized efficient blue emitters by optimizing the synthesis process and proposed new materials design strategies.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Zhongyi Wang, Ruiling Zhang, Xin Mao, Daoyuan Zheng, Siping Liu, Feng Liu, Keli Han, Bin Yang
Summary: The synthesis and photophysics of yttrium-based double perovskite single crystals and nanocrystals are reported. The emission of pristine single crystals is weak, while it is greatly enhanced after Sb3+ doping. The optimized doped samples exhibit high photoluminescence quantum yields.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Optics
Bin Yang, Tianxin Bai, Junsheng Chen, Xiaochen Wang, Zhe Tang, Hang Yin, Donghui Wei, Songqiu Yang, Keli Han
Summary: This study investigates the introduction of antimony (Sb) into 2D double-perovskites to change self-trapped excitons from dark to bright states. The research shows that the introduction of Sb reduces the carrier-phonon coupling strength, allowing for efficient separation and collection of charge-carriers. Photodetectors based on the modified material exhibit significantly higher responsivity and external quantum efficiency compared to those based on traditional 2D double-perovskites. This study presents a unique strategy for developing high-performance optoelectronic devices utilizing self-trapped excitons.
LASER & PHOTONICS REVIEWS
(2022)
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)
