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Deciphering the controlling factors for phase transitions in zeolitic imidazolate frameworks

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National Science Review 2024年第4期11卷 151-163页

作者： Tao Du Shanwu Li Sudheer Ganisetti Mathieu Bauchy Yuanzheng Yue Morten M.Smedskjaer department of Chemistry and Bioscience Aalborg University department of Mechanical engineering-engineering Mechanics Michigan Technological University Physics of Amo Rphous and Inorganic Solids Laboratory(PARISlab) Department of Civil and Environmental EngineeringUniversity of CaliforniaLos Angeles

Zeolitic imidazolate frameworks（ZIFs） feature complex phase transitions, including polymorphism,melting, vitrification, and polyamorphism. Experimentally probing their structural evolution during transitions involving amorphous phases is a significant challenge, especially at the medium-range length scale. To overcome this challenge, here we first train a deep learning-based force field to identify the structural characteristics of both crystalline and non-crystalline ZIF phases. This allows us to reproduce the structural evolution trend during the melting of crystals and formation of ZIF glasses at various length scales with an accuracy comparable to that of ab initio molecular dynamics, yet at a much lower computational cost. Based on this approach, we propose a new structural descriptor, namely, the ring orientation index, to capture the propensity for crystallization of ZIF-4(Zn（Im）2, Im = C3H3N2-) glasses, as well as for the formation of ZIF-zni(Zn（Im）2) out of the high-density amorphous phase. This crystal formation process is a result of the reorientation of imidazole rings by sacrificing the order of the structure around the zinc-centered tetrahedra. The outcomes of this work are useful for studying phase transitions in other metal-organic frameworks（MOFs） and may thus guide the development of MOF glasses.

关键词： metal-organic frameworks phase transitions melting glass formation transferable deep learning force field ring orientation

Enhanced activation of peroxymonosulfate by Fe/N co-doped ordered mesoporous carbon with dual active sites for efficient removal of m-cresol

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Chinese Journal of chemical engineering 2024年第1期65卷 130-144页

作者： Donghui Li Wenzhe Wu Xue Ren Xixi Zhao Hongbing Song Meng Xiao Quanhong Zhu Hengjun Gai Tingting Huang College of chemical engineering Qingdao University of Science and TechnologyQingdao 266042China School of chemical&environmental engineering China University of Mining&Technology-BeijingBeijing 100083China

The novel Fe-N co-doped ordered mesoporous carbon with high catalytic activity in m-cresol removal was prepared by urea-assisted impregnation and simple pyrolysis method.During the preparation of the Fe-NC catalyst,the complexation of N elements in urea could anchor Fe,and the formation of C3N4during urea pyrolysis could also prevent migration and aggregation of Fe species,which jointly improve the dispersion and stability of Fe.The FeN4sites and highly dispersed Fe nanoparticles synergistically trigger the dual-site peroxymonosulfate (PMS) activation for highly efficient m-cresol degradation,while the ordered mesoporous structure of the catalyst could improve the mass transfer rate of the catalytic process,which together promote catalytic degradation of m-cresol by PMS activation.Reactive oxygen species (ROS) analytic experiments demonstrate that the system degrades m-cresol by free radical pathway mainly based on SO_(4)^(-)·and·OH,and partially based on·OH as the active components,and a possible PMS activation mechanism by 5Fe-50 for m-cresol degradation was proposed.This study can provide theoretical guidance for the preparation of efficient and stable catalysts for the degradation of organic pollutants by activated PMS.

关键词： Degradation Peroxymonosulfate Fe(II)/Fe(III)/FeN4 Ordered mesopores carbon Catalyst Radical

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engineering Strategies for Suppressing the Shuttle Effect in Lithium–Sulfur Batteries

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Nano-Micro Letters 2024年第1期16卷 187-221页

作者： Jiayi Li Li Gao Fengying Pan Cheng Gong Limeng Sun Hong Gao Jinqiang Zhang Yufei Zhao Guoxiu Wang Hao Liu Joint International Laboratory On environmental and Energy Frontier Materials School of Environmental and Chemical EngineeringShanghai UniversityShanghaiPeople’s Republic of China Centre for Clean Energy Technology University of Technology SydneyBroadwaySydneyNSW 2007Australia

Lithium–sulfur(Li–S)batteries are supposed to be one of the most potential next-generation batteries owing to their high theoretical capacity and low cost.Nevertheless,the shuttle effect of firm multi-step two-electron reaction between sulfur and lithium in liquid electrolyte makes the capacity much smaller than the theoretical value.Many methods were proposed for inhibiting the shuttle effect of polysulfide,improving corresponding redox kinetics and enhancing the integral performance of Li–S batteries.Here,we will comprehensively and systematically summarize the strategies for inhibiting the shuttle effect from all components of Li–S batteries.First,the electrochemical principles/mechanism and origin of the shuttle effect are described in detail.Moreover,the efficient strategies,including boosting the sulfur conversion rate of sulfur,confining sulfur or lithium polysulfides(LPS)within cathode host,confining LPS in the shield layer,and preventing LPS from contacting the anode,will be discussed to suppress the shuttle effect.Then,recent advances in inhibition of shuttle effect in cathode,electrolyte,separator,and anode with the aforementioned strategies have been summarized to direct the further design of efficient materials for Li–S batteries.Finally,we present prospects for inhibition of the LPS shuttle and potential development directions in Li–S batteries.

关键词： Shuttle effect Designed strategies Li-S battery Lithium polysulfides

Can the Bass innovation diffusion model describe adsorption breakthrough curves of pharmaceutical contaminants?

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Green chemical engineering 2024年第2期5卷 145-149页

作者： Khim Hoong Chu Mohd Ali Hashim department of chemical engineering Faculty of EngineeringUniversity of MalayaKuala Lumpur50603Malaysia

1.Introduction Fixed bed adsorption is a widely used separation process in the chemical industry for the processing of liquids and gases.The performance of fixed bed adsorption systems is often evaluated by analyzing the breakthrough curves,which represent the variation of the solute concentration in the effluent stream as a function of time or bed volume.

关键词： adsorption breakthrough curves

An aqueous rechargeable Fe//LiMn_(2)O_()hybrid battery with superior electrochemical performance beyond mainstream Fe-based batteries

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Nano Research 2024年第6期17卷 5168-5178页

作者： Yu Liu Dehui Xie Yuxin Shi Rongguan Lv Yingna Chang Yuzhen Sun Zhiyuan Zhao Jindi Wang Kefan Song Huayu Wu Tuan K.A.Hoang Rong Xing Huan Pang Institute of New Energy on chemical Storage and Power Sources School of Chemical and Environmental EngineeringYancheng Teachers UniversityYancheng 224000China School of Chemistry and chemical engineering Yangzhou UniversityYangzhou 225009China department of chemical engineering University of Waterloo200 University Avenue WestWaterlooOntario N2L 3G1Canada

Aqueous rechargeable batteries(ARBs)are generally safer than non-aqueous analogues,they are also less-expensive,and more friendly to the environment.However,the inherent disadvantage of the narrow electrochemical window of H2O seriously restricts the energy density and output voltage of ARBs,especially aqueous rechargeable Fe-based batteries.Herein,we introduce a new battery system:the anode contains C@Fe/Fe_(2)O_(3)composite,which is interfaced with an alkaline electrolyte;the cathode contains LiMn_(2)O_()in contact with a neutral electrolyte.A Li^(+)-conducting membrane is carefully selected to decouple the electrode-electrolyte,which effectively widens the electrochemical window to above 2.65 V,thereby enables an aqueous rechargeable iron battery.Its average output voltage is 1.83 V and its energy density is 235.3 Wh/kg at 549 W/kg.In this work,we propose the energy storage mechanism with the aid of density functional theory(DFT).The calculated reduction potential of the anode agrees with the experimental value.Furthermore,this battery system demonstrates long cycle lifespan of approximately 2500 cycles at 2 A/g,corresponding to a capacity retention of 82.1%.These results are very far superior than those of mainstream aqueous rechargeable Fe-based batteries,which guarantee future investigation for storing electricity energy.

关键词： aqueous battery high voltage high energy iron oxide theoretical calculation

Complex granular flows of sticky-wet material on flip-flow screens:Calibration of discrete element simulations

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Particuology 2024年第1期84卷 290-308页

作者： Ningning Xu Sen Tang Dongdong Lin Runhui Geng Xinwen Wang Xihui Liang School of chemical and environmental engineering China University of Mining and Technology(Beijing)Beijing100083China department of Mechanical engineering University of ManitobaWinnipegManitobaR3T 5V6Canada

Discrete element method(DEM)is an effective approach for studying the screening process of flip-flow screens.However,there have been few studies focusing on the thick layer of sticky-wet particles on flip-flow screens.To achieve accurate simulations of the thick layer of sticky-wet particles on a flip-flow screen,firstly,the movement law of particle flow was studied,and a multi-regime combination cali-bration method based on characteristics of particle flow regimes was proposed.Based on the Plackett-Burman experiment,the curse of dimensionality caused by multi-state and multi-contact parameters was overcome.Subsequently,the lifting cylinder,rotating drum,and trampoline tests were carried out to obtain macroscopic reference values under various granular flow regimes.The calibration results were then determined using the response surface method and climbing algorithm.Finally,the calibration results were tested at both macroscopic and mesoscopic scales and compared with a commonly used calibration method.The results demonstrate that the calibration method,which considers the multi-state characteristics,improves simulation accuracy by 2%-10%and reduces the simulation error to less than 10%,thus meeting the requirements for engineering optimization of flip-flow screens.

关键词： DEM Complex granular flow Parameter calibration Flip-flow screen Sticky-wet particles Thick layer

Enhancing photodynamic inactivation via tunning spatial constraint on photosensitizer

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Science China Chemistry 2024年第2期67卷 652-663页

作者： Chong Li Minghao Han Ji Gao Shuxian Wang Song-Bo Lu Yaxi Li Zhao Liu Chen Zhang Zhaojin Wang Fangliang Wang Yuang Sun Chun Loong Ho Kai Wang Yun Shen Kai Li Shenzhen Key Laboratory of Smart Healthcare engineering Guangdong Provincial Key Laboratory of Advanced BiomaterialsDepartment of Biomedical EngineeringSouthern University of Science and TechnologyShenzhen518055China department of chemical and environmental engineering University of California RiversideRiverside92521USA department of Electrical and Electronic engineering Southern University of Science and TechnologyShenzhen518055China

The critical factor of spatial constraint,provided by the external confinement(e.g.,matrix),is often overlooked during photodynamic inactivation,despite playing a crucial role in determining the molecular photophysical process and subsequent antipathogen performance.Here,as a proof-of-concept model,we employed two types of polymers with varying interaction energies with dopants to investigate the intrinsic relationship between spatial constraint and the essential excited-state behaviors of doped photosensitizer(4-(2-(5-(4-(diphenylamino)phenyl)thiophen-2-yl)ethyl)-1-methylquinolin-1-ium iodine,TPP).Through experimental investigation and theoretical calculations,we found that TPP tends to remain in the excited state for a shorter dwell time under weaker spatial constraints due to less restricted molecular motion in polyurethane(PU) nanofibers.Consequently,the singlet oxygen(^(1)O_(2)) generated from doped-TPP shows a 9.23-fold enhancement in PU than in the polyvinylchloride(PVC) matrix.Under light irradiation,the PU@TPP nanofiber can efficiently eliminate the coronavirus MHV-A59(≥99.9997%) at a 220,000-fold higher concentration than the infected space.Its antibacterial efficacy has also been demonstrated,with a killing rate of ≥99%.

关键词： photodynamic antibacterial singlet oxygen triphenylamine nanofiber

12.6μm-Thick Asymmetric Composite Electrolyte with Superior Interfacial Stability for Solid-State Lithium-Metal Batteries

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Nano-Micro Letters 2024年第9期16卷 397-409页

作者： Zheng Zhang Jingren Gou Kaixuan Cui Xin Zhang Yujian Yao Suqing Wang Haihui Wang Beijing Key Laboratory for Membrane Materials and engineering Department of Chemical EngineeringTsinghua UniversityBeijing 100084People’s Republic of China School of Chemistry and chemical engineering South China University of TechnologyGuangzhou 510000People’s Republic of China

Solid-state lithium metal batteries(SSLMBs)show great promise in terms of high-energy-density and high-safety performance.However,there is an urgent need to address the compatibility of electrolytes with high-voltage cathodes/Li anodes,and to minimize the electrolyte thickness to achieve highenergy-density of SSLMBs.Herein,we develop an ultrathin(12.6μm)asymmetric composite solid-state electrolyte with ultralight areal density(1.69 mg cm^(−2))for SSLMBs.The electrolyte combining a garnet(LLZO)layer and a metal organic framework(MOF)layer,which are fabricated on both sides of the polyethylene(PE)separator separately by tape casting.The PE separator endows the electrolyte with flexibility and excellent mechanical properties.The LLZO layer on the cathode side ensures high chemical stability at high voltage.The MOF layer on the anode side achieves a stable electric field and uniform Li flux,thus promoting uniform Li^(+)deposition.Thanks to the well-designed structure,the Li symmetric battery exhibits an ultralong cycle life(5000 h),and high-voltage SSLMBs achieve stable cycle performance.The assembled pouch cells provided a gravimetric/volume energy density of 344.0 Wh kg^(−1)/773.1 Wh L^(−1).This simple operation allows for large-scale preparation,and the design concept of ultrathin asymmetric structure also reveals the future development direction of SSLMBs.

关键词： Solid-state lithium metal batteries Composite solid-state electrolyte Ultrathin asymmetric structure Pouch cells

Integrated CO_(2)capture and reduction catalysis:Role ofγ-Al_(2)O_(3)support,unique state of potassium and synergy with copper

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Journal of environmental Sciences 2024年第6期140卷 113-122页

作者： Donato Pinto Stefano Minorello Zhouping Zhou Atsushi Urakawa Catalysis engineering Department of Chemical EngineeringDelft University of TechnologyDelft2629HZNetherlands

Carbon dioxide capture and reduction(CCR)process emerges as an efficient catalytic strategy for CO_(2)capture and conversion to valuable chemicals.K-promoted Cu/Al_(2)O_(3)catalysts exhibited promising CO_(2)capture efficiency and highly selective conversion to syngas(CO+H_(2)).The dynamic nature of the Cu-K system at reaction conditions complicates the identification of the catalytically active phase and surface sites.The present work aims at more precise understanding of the roles of the potassium and copper and the contribution of the metal oxide support.Whileγ-Al_(2)O_(3)guarantees high dispersion and destabilisation of the potassium phase,potassium and copper act synergistically to remove CO_(2)from diluted streams and promote fast regeneration of the active phase for CO_(2)capture releasing CO while passing H_(2).A temperature of 350℃is found necessary to activate H_(2)dissociation and generate the active sites for CO_(2)capture.The effects of synthesis parameters on the CCR activity are also described by combination of ex-situ characterisation of the materials and catalytic testing.

关键词： Carbon dioxide Carbon capture and utilisation CO_(2)capture and reduction Solid CO_(2)sorbents Heterogeneous catalysis Potassium Copper catalysts Aluminium oxide