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Toluene decomposition performance and NOx by-product formation during a DBD-catalyst process

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Journal of Environmental Sciences 2015年第2期27卷 187-194页

作者： Yufang Guo xiaobin liao Mingli Fu Haibao Huang Daiqi Ye College of Environmental Science and Engineering Guangzhou University Guangdong Provincial Key Laboratory of Environmental Pollution Control and Remediation Technology (Sun Yat-sen University) Guangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control College of Environmental Science and Engineering South China University of Technology College of Environmental Science and Engineering Sun Yat-Sen University

Characteristics of toluene decomposition and formation of nitrogen oxide（NOx） by-products were investigated in a dielectric barrier discharge（DBD） reactor with/without catalyst at room temperature and atmospheric pressure. Four kinds of metal oxides, i.e., manganese oxide（Mn Ox）, iron oxide（Fe Ox）, cobalt oxide（Co Ox） and copper oxide（Cu O）, supported on Al2O3/nickel foam, were used as catalysts. It was found that introducing catalysts could improve toluene removal efficiency, promote decomposition of by-product ozone and enhance CO2 selectivity. In addition, NOx was suppressed with the decrease of specific energy density（SED） and the increase of humidity, gas flow rate and toluene concentration, or catalyst introduction. Among the four kinds of catalysts, the Cu O catalyst showed the best performance in NOx suppression. The Mn Ox catalyst exhibited the lowest concentration of O3 and highest CO2 selectivity but the highest concentration of NOx. A possible pathway for NOx production in DBD was discussed. The contributions of oxygen active species and hydroxyl radicals are dominant in NOx suppression.

关键词： Dielectric barrier discharge Nitrogen oxides Catalyst Toluene

Effects of Br−on NDMA Formation During Chloramination:a Review of Influencing Factors,Mechanisms,and Control

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Chemical Research in Chinese Universities 2023年第3期39卷 370-377页

作者： XIA Ruanjunjie liao xiaobin LIU Tianze GAO Menglan CHEN Chao Institute of Municipal and Environmental Engineering College of Civil EngineeringHuaqiao UniversityXiamen361021P.R.China State Key Joint Laboratory of Environment Simulation and Pollution Control School of EnvironmentTsinghua UniversityBeijing100084P.R.China

For the invasion of seawater and the stress of human activities,bromide ion(Br−)exists widely in drinking water sources,and it was found to influence the formation of non-brominated but carcinogenic nitrogen-containing disinfection by-product nitroso-dimethylamine(NDMA)during chloramination(NH2Cl).The presence of Br−leads to the formation of bromine-active species,such as bromamines(NH2Br),bromochloramine(NHClBr),as well as hypobromous acid(HOBr),which are more reactive with NDMA precursors than chlorine-active species,so might promote NDMA *** review mainly focuses on the influencing laws,as well as the factors(disinfection conditions and characteristics of water matrixes)that affected NMDA formation during chloramination with Br−.In addition,the possible influencing pathways are ***,based on the above summary,measures pertaining to reduce the impact of Br−on NDMA production are *** review would provide a theoretical reference for drinking water treatment plants to deal with bromine-containing water during chloramination.

关键词： Bromide ion Disinfection by-product Nitrosodimethylamine(NDMA) Chloramination

Oxygen defects boost polysulfides immobilization and catalytic conversion:First-principles computational characterization and experimental design

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Nano Research 2020年第8期13卷 2299-2307页

作者： Qiu He Bin Yu Huan Wang Masud Rana xiaobin liao Yan Zhao State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan430070China Materials Engineering School of Mechanical and Mining EngineeringThe University of QueenslandSt LuciaQLD4072Australia The Institute of Technological Sciences Wuhan UniversityWuhan430072China

Although some experiments have shown that point defects in a cathode host material may enhance its performance for lithium-sulfur battery(LSB),the enhancement mechanism needs to be well investigated for the design of desired sulfur ***,the first principle density functional theory(DFT)is adopted to investigate a high-performance sulfur host material based on oxygen-defective TiO2(D-TiO2).The adsorption energy comparisons and Gibbs free energy analyses verify that D-TiO2 has relatively better performances than defect-free TiO2 in terms of anchoring effect and catalytic conversion of ***,D-TiO2 is capable of absorbing the most soluble and diffusive long-chain *** newly designed D-TiO2 composited with three-dimensional graphene aerogel(D-TiO2@Gr)has been shown to be an excellent sulfur host,maintaining a specific discharge capacity of 1,049.3 mAhg^−1 after 100 cycles at 1C with a sulfur loading of 3.2 mgcm^−*** with the sulfur mass loading increasing to 13.7 mgcm^−2,an impressive stable cycling is obtained with an initial areal capacity of 14.6 mAhcm^−2,confirming the effective enhancement of electrochemical performance by the oxygen *** DFT calculations shed lights on the enhancement mechanism of the oxygen defects and provide some guidance for designing advanced sulfur host materials.

关键词： oxygen defects catalytic conversion lithium-sulfur battery density functional theory

Coordination environments tune the activity of oxygen catalysis on single atom catalysts:A computational study

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Nano Research 2022年第4期15卷 3073-3081页

作者： Gaofan Xiao Ruihu Lu Jianfeng Liu xiaobin liao Zhaoyang Wang Yan Zhao State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

Designing highly efficient bifunctional electrocatalysts for oxygen reduction and evolution reaction(ORR/OER)is extremely important for developing regenerative fuel cells and metal-air ***-atom catalysts(SACs)have gained considerable attention in recent years because of their maximum atom utilization efficiency and tunable coordination ***,through density functional theory(DFT)calculations,we systematically explored the ORR/OER performances of nitrogencoordinated transition metal carbon materials(TM-N_(x)-C(TM=Mn,Fe,Co,Ni,Cu,Pd,and Pt;x=3,4))through tailoring the coordination *** results demonstrate that compared to conventional tetra-coordinated(TM-N_(4)-C)catalysts,the asymmetric tri-coordinated(TM-N_(3)-C)catalysts exhibit stronger adsorption capacity of catalytic *** them,Ni-N_(3)-C possesses optimal adsorption energy and the lowest overpotential of 0.29 and 0.28 V for ORR and OER,respectively,making it a highly efficient bifunctional catalyst for oxygen ***,we find this enhanced effect stems from the additional orbital interaction between newly uncoordinated d-orbitals and p-orbitals of oxygenated species,which is evidently testified via the change of d-band center and integral crystal orbital Hamilton population(ICOHP).This work not only provides a potential bifunctional oxygen catalyst,but also enriches the knowledge of coordination engineering for tailoring the activity of SACs,which may pave the way to design and discover more promising bifunctional electrocatalysts for oxygen catalysis.

关键词： single-atom catalysts density functional theory oxygen reduction reaction oxygen evolution reaction coordination environments

Establishing a theoretical insight for penta-coordinated ironnitrogen-carbon catalysts toward oxygen reaction

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Nano Research 2022年第7期15卷 6067-6075页

作者： Ruihu Lu Chenxi Quan Chengyi Zhang Qiu He xiaobin liao Zhaoyang Wang Yan Zhao State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

Developing highly active iron-nitrogen-carbon catalysts for electrocatalytic oxygen reduction reactions(ORR)is pivotal to future energy *** penta-coordinated Fe-N-C with an augmented activity toward the oxygen reduction has been regarded as one of the promising candidates to replace platinum-based ORR ***,the lack of pertinent fundamental understanding hinders further optimizing the catalytic activity of such ***,through density functional theory(DFT)calculations,we systematically investigated the catalytic activity and ligand/metal coordination effects of 17 penta-coordinated FeN-C catalysts(labeled as FeNC-Xs,X denotes axial ligand).Our results not only show the theoretical overpotential of FeNC-Xs is lower than that of conventional tetra-coordinated Fe-N-C catalysts(labeled as FeNC),verifying the preeminent performance of FeNC-Xs,but also further indicate that the axial coordination effect of X ligands can decrease the orbital hybridization of Fe active center with ORR-relevant intermediates,sequentially accelerating the *** importantly,we reveal that the catalytic activity of FeNC-Xs increases with a decreased electronegativity of X ligands,which can be utilized to describe the axial coordination effect for *** findings can deeply advance the understanding of penta-coordinated iron-nitrogencarbon catalysts,which provide timely guidelines for designing optimum Fe-N-C based catalysts.

关键词： iron-nitrogen-carbon catalysts axial ligands first-principles calculations oxygen reduction reactions orbital hybridization

How well does XAD resin extraction recover halogenated disinfection byproducts for comprehensive identification and toxicity testing?

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Journal of Environmental Sciences 2022年第7期34卷 264-275页

作者： xiaobin liao Joshua M.Allen Caroline O.Granger Susan D.Richardson Department of Chemistry and Biochemistry University of South CarolinaColumbiaSouth Carolina 29208USA Institute of Municipal and Environmental Engineering College of Civil EngineeringHuaqiao UniversityFujian 361021China Currently at LanzaTech 535 Commerce DriveSopertonGeorgia 30457USA

Halogenated disinfection byproducts(DBPs) are an unintended consequence of drinking water disinfection, and can have significant toxicity. XAD resins are commonly used to extract and enrich trace levels of DBPs for comprehensive, nontarget identification of DBPs and also for in vitro toxicity studies. However, XAD resin recoveries for complete classes of halogenated DBPs have not been evaluated, particularly for low, environmentally relevant levels(ng/L to low μg/L). Thus, it is not known whether levels of DBPs or the toxicity of drinking water might be underestimated. In this study, DAX-8/XAD-2 layered resins were evaluated, considering both adsorption and elution from the resins, for extracting 66 DBPs from water. Results demonstrate that among the 7 classes of DBPs investigated, trihalomethanes(THMs), including iodo-THMs, were the most efficiently adsorbed, with recovery of most THMs ranging from 50%-96%, followed by halonitromethanes(40%-90%). The adsorption ability of XAD resins for haloacetonitriles, haloacetamides, and haloacetaldehydes was highly dependent on the individual species. The adsorption capacity of XAD resins for haloacetic acids was lower(5%-48%), even after adjusting to p H 1 before extraction. Recovery efficiency for most DBPs was comparable with their adsorption, as most were eluted effectively from XAD resins by ethyl acetate. DBP polarity and molecular weight were the two most important factors that determine their recovery. Recovery of trichloromethane, iodoacetic acid, chloro-and iodo-acetonitrile, and chloroacetamide were among the lowest, which could lead to underestimation of toxicity, particularly for iodoacetic acid and iodo-acetonitrile, which are highly toxic.

关键词： XAD resins Disinfection byproducts DBPs Recovery Toxicity

Structural properties and electrochemical performance of different polymorphs of Nb_(2)O_(5) in magnesium-based batteries

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Journal of Energy Chemistry 2021年第7期30卷 586-592页

作者： Cunyuan Pei Yameng Yin xiaobin liao Fangyu Xiong Qinyou An Mengda Jin Yan Zhao Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070HubeiChina Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen ValleyFoshan 528200GuangdongChina

The selection of the most suitable crystal structure for ions storage and the investigation of the corresponding reaction mechanism is still an ongoing challenge for the development of Mg-based *** this article,high flexible graphene network supporting different crystal structures of Nb2 O5(TTNb_(2)O_(5)@rGO and T-Nb_(2)O_(5)@rGO) are successfully synthesized by a spray-drying-assisted *** three-dimensional graphene framework provides high conductivity and avoids the aggregation of Nb2 O5 *** employed as electrode materials for energy storage applications,TT-Nb_(2)O_(5) delivers a higher discharge capacity of 129.5 mAh g^(-1), about twice that of T-Nb_(2)O_(5) for Mg-storage,whereas,T-Nb_(2)O_(5) delivers a much higher capacity(162 mAh g^(-1)) compared with TT-Nb_(2)O_(5)(129 mAh g^(-1)) for *** investigations reveal the Mg intercalation mechanism and lower Mg^(2+) migration barriers,faster Mg^(2+) diffusion kinetics of TT-Nb_(2)O_(5) as cathode material for Mg-storage,and the faster Li+ diffusion kinetics,shorter diffusion distance of T-Nb_(2)O_(5) as cathode material for *** work demonstrates that exploring the proper crystal structure of Nb2 O5 for different ions storage is necessary.

关键词： Crystal structure Nb_(2)O_(5) Mg-ion storage Li-ion storage Diffusion kinetics

Density Functional Theory for Electrocatalysis

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Energy & Environmental Materials 2022年第1期5卷 157-185页

作者： xiaobin liao Ruihu Lu Lixue Xia Qian Liu Huan Wang Kristin Zhao Zhaoyang Wang Yan Zhao State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China Zhejiang University Hangzhou 310058China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and DevicesSchool of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China Lynbrook High School San Jose CA 95129USA The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

It is a considerably promising strategy to produce fuels and high-value chemicals through an electrochemical conversion process in the green and sustainable energy *** for electrocatalytic reactions,including hydrogen evolution reaction(HER),oxygen evolution reaction(OER),oxygen reduction reaction(ORR),nitrogen reduction reaction(NRR),carbon dioxide reduction reaction(CO_(2)RR),play a significant role in the advanced energy conversion technologies,such as water splitting devices,fuel cells,and rechargeable metal-air *** low-cost and highly efficient electrocatalysts is closely related to establishing the composition-structure-activity relationships and fundamental understanding of catalytic *** functional theory(DFT)is emerging as an important computational tool that can provide insights into the relationship between the electrochemical performances and physical/chemical properties of *** article presents a review on the progress of the DFT,and the computational simulations,within the framework of DFT,for the electrocatalytic processes,as well as the computational designs and virtual screenings of new *** useful descriptors and analysis tools for evaluating the electrocatalytic performances are highlighted,including formation energies,d-band model,scaling relation,egorbital occupation,and free energies of ***,the remaining questions and perspectives for the development of DFT for electrocatalysis are also proposed.

关键词： analysis tools density functional theory descriptors electrocatalysis

Ammonium removal pathways and microbial community in GAC-sand dual media filter in drinking water treatment

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Journal of Environmental Sciences 2012年第9期24卷 1587-1593页

作者： Shuo Feng Shuguang Xie Xiaojian Zhang Zhiyu Yang Wei Ding xiaobin liao Yuanyuan Liu Chao Chen School of Environment Tsinghua University Beijing 100084 China. College of Environmental Sciences and Engineering Peking University Beijing 100871 China Dongguan Dongjiang Water Company Limited Dongguan 523000 China

A GAC-sand dual media filter （GSF） was devised as an alternative solution for drinking water treatment plant to tackle the raw water polluted by ammonium in place of expensive ozone-GAC processes or bio-pretreatments. The ammonium removal pathways and microbial community in the GSFs were investigated. The concentrations of ammonium, nitrite and nitrate nitrogen were monitored along the filter. Total inorganic nitrogen （TIN） loss occurred during the filtration. For 1 mg ammonium removal, the TIN loss was as high as 0.35 mg, DO consumption was 3.06 mg, and alkalinity consumption was 5.55 rag. It was assumed that both nitrification and denitrification processes occur in the filters to fit the TIN loss and low DO consumption. During the filtration, nitritation, nitrification and nitritation-anaerobic ammonium oxidation processes probably occur, while traditional nitrification and denitrification and simultaneous nitrification and denitrification processes may occur. In the GSFs, Nitrosomonas and Nitrospira are likely to be involved in nitrification processes, while Novosphingobium, Comamonadaceae and Oxalobacteraceae may be involved in denitrification processes.

关键词： nitritation nitrification nitritation-anaerobic ammonium oxidation nitrification and denitrification