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Large-scale simulations of CO_(2) diffusion in metal-organic frameworks with open Cu sites

Chinese Journal of Chemical Engineering 2022年第2期35卷 1-9页

作者： tongan Yan minman tong Qingyuan Yang Dahuan Liu Yandong Guo Chongli Zhong State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 221116China College of Mathematics Science Bohai UniversityJinzhou 121013China State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjin 300387China

Understanding CO_(2) diffusion behavior in functional nanoporous materials is beneficial for improving the CO_(2) adsorption,separation,and conversion performances.However,it is a great challenge for studying the diffusion process in experiments.Herein,CO_(2) diffusion in 962 metal–organic frameworks(MOFs)with open Cu sites was systematically investigated by theoretical methods in the combination of molecular dynamic simulations and density functional theory(DFT)calculations.A specific force field was derived from DFT-D2 method combined with Grimme’s dispersion-corrected(D2)density functional to well describe the interaction energies between Cu and CO_(2).It is observed that the suitable topology is conductive to CO_(2) diffusion,and 2D-MOFs are more flexible in tuning and balancing the CO_(2) adsorption and diffusion behaviors than 3D-MOFs.In addition,analysis of diffusive trajectories and the residence times on different positions indicate that CO_(2) diffusion is mainly along with the frameworks in these MOFs,jumping from one strong adsorption site to another.It is also influenced by the electrostatic interaction of the frameworks.Therefore,the obtained information may provide useful guidance for the rational design and synthesis of MOFs with enhanced CO_(2) diffusion performance for specific applications.

关键词： Metal-organic frameworks Open Cusites Molecular simulations Carbon dioxide Diffusion

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Effective and irreversible removal of radioactive barium ions in MOF-808 framework functionalized sulfonic acid groups

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Green Chemical Engineering 2022年第4期3卷 405-412页

作者： Xudong Zhao Lei Pei Ya-Nan Zhang Hongliang Huang Xiuhong Zheng Baosheng Liu minman tong School of Chemical and Biological Engineering Taiyuan University of Science and TechnologyTaiyuan030024China College of Materials Science and Engineering Taiyuan University of Science and TechnologyTaiyuan030024China Engineering Research Center for Magnesium Alloy of Shanxi Province Taiyuan030024China School of Chemistry and Chemical Engineering Tiangong UniversityTianjin300387China School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou221116China

The simultaneous high-capacity and fast removal of radioactive barium ion(Ba^(2+))from nuclear wastewater is necessary but still faces large challenge.In this study,a novel adsorbent containing sulfonic group,MOF-808-SO_(3)H,was prepared based on the oxidation of-SH group.Characterizations confirm the successful introduction of-SO_(3)H,good porosity,and stability of the material.The adsorbent exhibits excellent capture ability for Ba^(2+)due to strong hard acid-base and electrostatic interactions,with the adsorption capacity of 152.0 mg g^(-1)and fast equilibrium adsorption time,superior to other reported materials.Optimal pH was found to be almost neutral and temperature cannot affect the adsorption largely.Besides,the irreversible adsorption was demonstrated and thereby the secondary pollution may be avoided.Therefore,our work provides an efficient adsorbent for capturing Ba^(2+)irreversibly,and proposes a feasible strategy for constructing adsorbents with simultaneous high adsorption capacity and fast kinetics.

关键词： Metal-organic framework Sulfonic group Barium ion Irreversible adsorption Fast kinetics

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Construction of highly stable LiI/LiBr-based nanocomposite cathode via triple confinement mechanisms for lithium-halogen batteries

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Chinese Chemical Letters 2023年第11期34卷 350-354页

作者： Mingzhen Ding Ruyu Shi Jie Qu minman tong College of Chemistry and Chemical Engineering Key Laboratory of Light Energy Conversion Materials of Hunan Province CollegeHunan Normal UniversityChangsha 410081China School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 221116China

Lithium-halogen batteries(LHBs),including lithium iodide(Li-I_(2))and lithium bromide(Li-Br_(2))batteries,are receiving more attention for offering high energy density and excellent kinetic performance.However,LHBs commercialization is seriously hindered by the high solubility of halides,causing lower capacity and poor cyclability.This research covers the fabrication of a highly stable cathode of amorphous carbon coated CMK-3/LiI/LiBr nanocomposite for metal lithium batteries.The nanopores and coated layer can physically trap the dissolution of active materials.The amorphous carbon generated from polyacrylonitrile carries abundant nitrogen heteroatoms for the stable anchorage of halogens and halides via strong chemical adsorption.In addition,iodine can act as a complexing agent with bromine to reduce solvation energy.Consequently,the as-prepared CMK-3/LiI/LiBr/carbon(CIBP)nanocomposite cathode demonstrates an ultra-high reversible capacity of 407.4 mAh/g at the current density of 1.0 C performing up to 300 stable cycles.

关键词： Lithium-halogen batteries Cathode LiI/LiBr High capacity Triple confinement

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High-throughput computational screening and design of nanoporous materials for methane storage and carbon dioxide capture

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Green Energy & Environment 2018年第2期3卷 107-119页

作者： minman tong Youshi Lan Qingyuan Yang Chongli Zhong School of Chemistry and Materials Science Jiangsu Normal University Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical Technology State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology

The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carbon dioxide(CO_2) and store methane(CH4), where the latter is a kind of clean energy source with abundant reserves and lower CO_2 emission. Hundreds of thousands of porous materials can be enrolled on the candidate list, but how to quickly identify the really promising ones, or even evolve materials(namely, rational design high-performing candidates) based on the large database of present porous materials? In this context, high-throughput computational techniques, which have emerged in the past few years as powerful tools, make the targets of fast evaluation of adsorbents and evolving materials for CO_2 capture and CH_4 storage feasible. This review provides an overview of the recent computational efforts on such related topics and discusses the further development in this field.

关键词： High-throughput computation Screening and design Nanoporous materials CO2 capture CH4 storage

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Exploring the methods on improving CH_(4) delivery performance to surpass the Advanced Research Project Ageney-Energy target

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Chinese Journal of Chemical Engineering 2021年第5期34卷 118-124页

作者： Weichen Zhu Yuxuan He minman tong Xiaoyong Lai Shijia Liang Xu Wang Yanjuan Li Xiao Yan School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 221116China State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering College of Chemistry and Chemical EngineeringNingxia UniversityYinchuan 750021China

CH_(4) storage associated with adsorbed natural gas(ANG)technology is an issue attracting great concern.Following the Advanced Research Project Agency-Energy(ARPA-E)targeted deliverable capacity of 315 cm^(3)·cm^(-3)(STP),hundreds of thousands of materials have been experimentally or theoretically evaluated,while the best results still show a 35% gap from the target.Moreover,recent theoretical research reveals that the target is beyond the possibility that real materials can be designed.To get rid of the awkward situation,we make attempts on investigating the CH_(4) delivery performance under other operation conditions.Methods of raising the discharge temperature(to infinite high)or elevating the storage pressure(to 25 MPa)have been proved to show limited effectiveness.In this work,it is found that the ARPA-E target can be achieved by using a decreasing storage temperature strategy.By taking 280 CoRE(computation-ready,experimental)COFs(covalent organic frameworks)as ANG materials,when reduce the storage temperature to 190.6 K,the highest deliverable capacity can reach 392 cm^(3)·cm^(-3)(STP),and 16.1% CoRE COFs can surpass the target.The target is also achievable when storage at 220 K.Structure performance relationships study shows strong correlation between deliverable capacity and void fraction.Hence,120 hypothetical COFs are generated to ascertain the optimum void fraction.In addition,the performance of 2D-COFs can be greatly enhanced by increasing the interlayer spacings,e.g.CH_(4) deliverable capacity(storage at 190.6 K)of ATFG-COF can be improved from 239 to 411 cm^(3)·cm^(-3)(STP)when interlayer spacing is enlarged to 1.65 nm.

关键词： Covalent organic frameworks CH_(4) delivery Adsorbed natural gas Molecular simulation Structure-property relationship Material design

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超稳定铁磁界面助力锌金属电池实用化

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Science Bulletin 2023年第22期68卷 2750-2759,M0005页

作者：孙闯张文多邱大平童敏曼陈张森孙书会赖超侯仰龙 School of Materials Science and Engineering Beijing Key Laboratory for Magnetoelectric Materials and DevicesBeijing Innovation Center for Engineering Science and Advanced TechnologyPeking UniversityBeijing 100871China School of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 201116China Institut National de la Recherche Scientifique CenterÉnergie Matériaux TélécommunicationsVarennes QC J3X 1P7Canada

可充电的水系锌金属电池由于其低成本和高安全的特性,已成为大规模储能电池最有潜力的备选之一.然而,锌枝晶的不可控生长以及副反应多的问题(尤其在高容量充放条件下)严重阻碍了其实用化进程.本文提出了铁磁界面和磁场相结合的改性策略... 详细信息

可充电的水系锌金属电池由于其低成本和高安全的特性,已成为大规模储能电池最有潜力的备选之一.然而,锌枝晶的不可控生长以及副反应多的问题(尤其在高容量充放条件下)严重阻碍了其实用化进程.本文提出了铁磁界面和磁场相结合的改性策略,有效地解决了这些问题.引入的高稳定铁磁界面层,不仅能够保证磁场在电极表面长效地调节锌均匀沉积,而且可有效地抑制表面副反应的发生.这些优势使得锌金属负极能够在82%的深度放电条件下稳定循环350 h;匹配五氧化二钒正极材料后,全电池在13.1 mg/cm^(2)的高载量条件下展现出超稳定的循环.该研究对于促进可充电锌金属电池实用化具有重要指导意义.

关键词： Zn metal battery Ferromagnetic interface Magnetic field Dendrite-free Side reactions

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杂质对金属-有机骨架材料分离烟道气性能影响的分子模拟研究

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高等学校化学学报 2015年第2期36卷 316-324页

作者：王佳晨童敏曼单超肖刚刘大欢阳庆元仲崇立北京化工大学化学工程学院先进纳微结构材料实验室北京100029 北京石油化工工程有限公司北京100107 中国石油吉林石化公司吉林132022

采用分子模拟方法系统研究了杂质(水、O2和SO2)对5种金属-有机骨架材料(ZIF-8,NOTT-300,UiO-66(Zr),UiO-66-NH2和UiO-66-2COOH)的烟道气分离性能的影响,并探讨了其微观机理.结果表明,O2和SO2对这些材料的CO2/N2分离选择性影响不大;水对Z... 详细信息

采用分子模拟方法系统研究了杂质(水、O2和SO2)对5种金属-有机骨架材料(ZIF-8,NOTT-300,UiO-66(Zr),UiO-66-NH2和UiO-66-2COOH)的烟道气分离性能的影响,并探讨了其微观机理.结果表明,O2和SO2对这些材料的CO2/N2分离选择性影响不大;水对ZIF-8和UiO-66(Zr)的分离选择性影响不大,而对NOTT-300和UiO-66-NH2的分离选择性具有提升作用;UiO-66-2COOH对CO2的选择性有所降低.在干燥的环境下,UiO-66-2COOH的选择性最高,而在湿润的环境下,UiO-66-NH2的选择性最高.为捕获CO2的新型材料设计提供理论指导.

关键词：气体分离分子模拟烟道气选择性金属-有机骨架材料二氧化碳 CO2

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热力学和计算化学在纳微结构材料构效关系研究与设计中的应用

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中国科学：化学 2014年第6期44卷 812-821页

作者：麻沁甜肖远龙童敏曼李正杰阳庆元刘大欢仲崇立北京化工大学化学工程学院计算化学研究室北京100029

目前,纳微结构新材料已成为化工过程强化的重要手段之一.金属-有机骨架材料(metal-organic frameworks,MOFs)是由金属离子与有机配体通过配位键自组装而成的新型纳米多孔材料,有望在储气、分离、催化、传感及制药等领域获得广泛应用.本... 详细信息

目前,纳微结构新材料已成为化工过程强化的重要手段之一.金属-有机骨架材料(metal-organic frameworks,MOFs)是由金属离子与有机配体通过配位键自组装而成的新型纳米多孔材料,有望在储气、分离、催化、传感及制药等领域获得广泛应用.本文以MOF材料为例,结合本课题组的工作,介绍了热力学与计算化学在纳微结构材料构效关系研究与设计中的应用.

关键词：计算化学金属-有机骨架材料构效关系纳微结构材料设计化工应用

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