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Chinese Journal of chemical engineering 2024年第1期65卷 276-285页

作者： Yin Wu Yan sun Department of Biochemical engineering School of Chemical Engineering and Technology and Key Laboratory of Systems Bioengineering and Frontiers Science Center for Synthetic Biology(Ministry of Education)Tianjin UniversityTianjin 300350China

Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic ***,we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA *** variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue(Arg).Particularly,a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance(five-fold improvement in OS resistance and seven-fold half-life increase in 40%(vol)dimethylsulfoxide).As a result,the overall catalytic performance of the variant could be at least 26 times higher than the wild-type *** spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a)improved the overall structural stability,(b)increased the hydrophobicity of the local microenvironment around the catalytic triad,(c)enriched the hydrophobic substrate around the enzyme molecule,and(d)lowered the contact frequency between OS molecules and the catalytic *** findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.

关键词： Surface charge engineering Organic solvent resistance Molecular dynamics simulation Haloalkane dehalogenase

Substrate screening for superclean graphene growth using firstprinciples calculations

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Nano Research 2024年第4期17卷 2216-2222页

作者： Zhihao Li Xiucai sun Xiaoli sun Wan-Jian Yin Zhongfan Liu College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow UniversitySuzhou 215006China Graphene Basic Science Research Center Beijing Graphene Institute(BGI)Beijing 100095China Center for Nanochemistry Beijing Science and Engineering Center for NanocarbonsBeijing National Laboratory for Molecular ScienceCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China

Suppressing the formation of amorphous surface carbon and contaminants during the preparation of graphene by chemical vapor deposition remains an ongoing ***,we analyzed how substrate characteristics affect graphene quality by simulating margin extension,the nucleation process,and defect pegging configurations on mono-crystalline oriented metal substrates with the aim of enhancing graphene *** formation energy and nucleation potential,which are indirect substrate–graphene interaction features,were found to appropriately evaluate graphene *** crystallographic orientation of the metal substrate was discovered to be critical for producing superclean graphene.A low graphene defect density and high nucleation rate on the Cu(100)facet guarantee growth of high-quality graphene,especially in terms of suppressing the formation of amorphous *** addition,rapid kink growth and self-healing on the Cu(100)facet facilitate rapid graphene synthesis,which is also promoted by rapid kink splicing and margin self-repair on this *** study provides theoretical insight useful for the synthesis of superclean graphene.

关键词： superclean graphene defects nucleation metal substrates density functional theory calculations

Catalysis by subsurface metal atoms in Al(001) through electron transfer

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National Science Review 2024年第4期11卷 12-13页

作者： Bo sun Ding Ma Beijing National Laboratory for Molecular Science New Cornerstone Science Laboratory College of Chemistry and Molecular Engineering Peking University

Heterogeneous catalysis plays a crucial role in the chemical industry, which has evolved from the investigation of chemisorption to an electronic structure[1]. Diverse strategies, such as alloying,doping, and confining, have been applied to enhance the catalytic properties of active sites through electronic modulation. The electron transfer between active sites and substrates profoundly influences catalytic activity [2].

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Rate-limiting factors in hydrate decomposition through depressurization across various scales:A mini-review

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Chinese Journal of chemical engineering 2024年第3期67卷 206-219页

作者： Xian sun Peng Xiao Qinfeng Shi Lingban Wang Zhenbin Xu Yuhao Bu Xiaohui Wang Yifei sun Changyu sun Guangjin Chen State Key Laboratory of Heavy Oil Processing China University of Petroleum(Beijing)Beijing 102249China Jining University Jining 273115China

Natural gas hydrate is an energy resource for methane that has a carbon quantity twice more than all traditional fossil fuels ***,their practical application in the field has been limited due to the challenges of long-term preparation,high costs and associated *** studies,on the other hand,offer a safe and cost-effective means of exploring the mechanisms of hydrate dissociation and optimizing exploitation *** hydrate decomposition is a complicated process along with intrinsic kinetics,mass transfer and heat transfer,which are the influencing factors for hydrate decomposition *** identification of the rate-limiting factor for hydrate dissociation during depressurization varies with the scale of the reservoir,making it challenging to extrapolate findings from laboratory experiments to the actual *** review aims to summarize current knowledge of investigations on hydrate decomposition on the subject of the research scale(core scale,middle scale,large scale and field tests)and to analyze determining factors for decomposition rate,considering the various research scales and their associated influencing factors.

关键词： Gas hydrate Rate-limiting factors Research scale Depressurization Decomposition

In situ biosynthesis of bacterial cellulose hydrogel spheroids with tunable dimensions

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Journal of Bioresources and Bioproducts 2024年第1期9卷 90-101页

作者： Bianjing sun Ping Wang Jingang Zhang Jianbin Lin Lingling sun Xiaokun Wang Chuntao Chen Dongping sun Institute of Chemicobiology and Functional Materials School of Chemistry and Chemical EngineeringNanjing University of Science and TechnologyNanjing 210094China Zhonghao Chenguang chemical Research Institute Co. Ltd.Zigong 643201China

Bacterial cellulose(BC)hydrogel spheroid plays a significant role in diverse fields due to its spatial 3D structure and *** the present work,a series of BC spheroids with controllable size and shape was obtained via an in situ *** factors for fabricating BC spheroid in-cluding inoculum concentration of 1.35×10^(3)CFU/mL,shaking speeds at 100 r/min,and 48-96 h incubation time during the biosynthetic process,were comprehensively *** operable mechanism model for tuning the size of BC spheroids from 0.4 to 5.0 mm was proposed with a fresh feeding medium strategy of dynamic *** resulting BC spheroids exhibit an inter-active 3D network of nanofibers,a crystallinity index of 72.3%,a specific surface area of 91.2 m^(2)/g,and good *** study reinforces the understanding of BC spheroid forma-tion and explores new horizons for the design of BC spheroids-derived functional matrix materials for medical care.

关键词： In situ biosynthesis Bacterial cellulose Hydrogel Spheroid Tunable dimension

Particles attrition of binary mixtures in the coal-fueled chemical looping system based on fluidized bed

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Particuology 2024年第3期86卷 281-290页

作者： Heyu Li Zhe sun Yan Cao Guangzhou Institute of Energy Conversion Chinese Academy of SciencesGuangzhou 510640China University of Chinese Academy of Sciences Bejing 100049China CAS Key Laboratory of Renewable Energy Guangzhou 510640China Guangdong Provincial Key Laboratory of New and Renewable Energy Research and Development Guangzhou 510640China College of Chemistry and chemical engineering Anhui UniversityHefei230601China

In this work,a reactive air jet attrition device with auto-recording and collection of elutriated fines was *** established insights into the physiochemical interaction and further correlated attrition behaviors between char and oxygen carriers under various operation *** attrition rate increased by over 110% upon the introduced CO_(2),which brought in the significant effect of thermo-chemical stress,similarly in effects of the increased char addition ratio and the decreased sizes of char or hematite in different *** the char-hematite co-attrition process,the elutriated carbon loss of char with poor mechanical strength was found to be over 10%,while the reactive iron loss of hematite was found to be 6.3%,and was enriched in elutriated *** reaction-derived thermochemical stress and the collision-derived mechanical stress jointly controls the particle attrition during the cyclic transformation of oxygen carrier particles in coal-fueled chemical looping fluidization,especially sig-nificant in its reduction stage.

关键词： Attrition Binary species chemical looping Oxygen carrier CO_(2)capture

Tetraethylenepentamine-functionalized magnetic mesoporous composites as a novel adsorbent for the removal Cr(Ⅲ)-ethylenediaminetetraacetic acid in complex solution

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Chinese Journal of chemical engineering 2024年第4期68卷 16-26页

作者： Zhi Hu Jiahong Wang Tongtong sun School of Environmental Science and engineering Shaanxi University of Science&TechnologyXi'an 710021China Shaanxi Key Laboratory of Green Preparation and Functionalization of Inorganic Materials Xi'an 710021China

A novel tetraethylenepentamine(TEPA) functionalized magnetic mesoporous silica adsorbent(FNMs/TEPA) was prepared for the adsorption of Cr(Ⅲ)-ethylenediaminetetraacetic acid(EDTA)from wastewater. The characterization of the prepared adsorbent certified that TEPA was modified onto the magnetic mesoporous silicon(FNMs), while FNMs/TEPA maintained the ordered mesoporous and pristine magnetic properties. The batch adsorption experiments demonstrated that TEPA significantly enhanced the removal capacity of the adsorbent for Cr(Ⅲ)-EDTA. FNMs/TEPA exhibited an excellent adsorption property(13.84 mg·g-1) at p H 4.0. Even in the presence of high concentrations of coexisting ions and organic acids, the adsorption performance of FNMs/TEPA was stable. Experimental characterization and DFT demonstrated that the adsorption of Cr(Ⅲ)-EDTA was ascribed to the electrostatic interaction, hydrogen bonding, and complexation between Cr(Ⅲ)-EDTA and amino groups on the adsorbent surface. The analysis of the independent gradient model(IGM) shows that electrostatic interaction is the main mode of action in the adsorption process. Moreover, FNMs/TEPA demonstrated remarkable reusability in three regeneration cycles. These findings indicated that FNMs/TEPA possessed excellent application prospects in the disposal of wastewater containing Cr(Ⅲ)-EDTA.

关键词： TEPA functionalized magnetic mesoporous silicon Adsorption Cr(III)-EDTA Density functional theory calculations

Solubility of iron(Ⅲ) and nickel(Ⅱ) acetylacetonates in supercritical carbon dioxide

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Chinese Journal of chemical engineering 2024年第1期65卷 29-34页

作者： Haixin sun Jianlei Qi Jianfei sun Lin Li Kunpeng Yu Jintao Wu Jianzhong Yin State Key Laboratory of Fine chemicals School of Chemical EngineeringDalian University of TechnologyDalian 116024China College of chemical engineering Inner Mongolia University of TechnologyHohhot 010051China

As a common precursor for supercritical CO_(2)(scCO_(2))deposition techniques,solubility data of organometallic complexes in scCO_(2)is crucial for the preparation of ***,metal acetylacetonates have shown great potential for the preparation of single-atom catalytic *** this study,the solubilities of iron(Ⅲ)acetylacetonate(Fe(acac)3)and nickel(Ⅱ)acetylacetonate(Ni(acac)2)were measured at the temperature from 313.15 to 333.15 K and in the pressure range of 9.5–25.2 MPa to accumulate new solubility *** was measured using a static weight loss *** semi-empirical models proposed by Chrastil and sung et *** used to correlate the solubility data of Fe(acac)3 and Ni(acac)*** equations obtained can be used to predict the solubility of the same system in the experimental range.

关键词： Iron(III)acetylacetonate Nickel(II)acetylacetonate Supercritical carbon dioxide Solubility measurement Correlation model Phase equilibrium

Co-doped Ni_(3)S_(2) nanosheet array: A high-efficiency electrocatalyst for alkaline seawater oxidation

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Nano Research 2024年第3期17卷 1050-1055页

作者： Meng Yue Xun He Shengjun sun Yuntong sun Mohamed S.Hamdy Mhamed Benaissa Alsamani A.M.Salih Jun Liu Xuping sun College of Chemistry Chemical Engineering and Materials ScienceShandong Normal UniversityJinan 250014China Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 610054China Department of Chemistry College of ScienceKing Khalid UniversityP.O.Box 9004Abha 61413Saudi Arabia Department of chemical engineering College of EngineeringUniversity of Ha’ilP.O.Box 2440Ha’il 81441Saudi Arabia Department of Otolaryngology-Head&Neck Surgery West China HospitalSichuan UniversityChengdu 610041China

Developing efficient and durable oxygen evolution reaction(OER)catalysts holds great promise for green hydrogen production via seawater electrolysis,but remains a ***,we report a Co-doped Ni_(3)S_(2) nanosheet array on Ni foam(Co-Ni_(3)S_(2)/NF)as a high-efficiency OER electrocatalyst for *** alkaline conditions,Co-Ni_(3)S_(2)/NF requires an overpotential of only 368 mV to drive 100 mA·cm^(–2),superior to Ni_(3)S_(2)/NF(385 mV).Besides,it exhibits at least 50-h continuous electrolysis.

关键词： Co doping Ni_(3)S_(2)nanosheet array oxygen evolution reaction seawater electrolysis electrocatalyst