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Adsorption of Nin（n=1-4）clusters on perfect and O-defective CuAl2O4 surfaces:A DFT study

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Chinese Chemical Letters 2019年第6期30卷 1147-1152页

作者： Li Li Liu Shi Xiaohu Yu Shaojun Qing Zhixian Gao Qiquan Luo Gang Feng rongbin zhang Key Laboratory of Jiangxi Province for Environment and Energy Catalysis Institute of Applied Chemistry College of Chemistry Nanchang University Nanchang 330031 China Institute of Theoretical and Computational Chemistry Shaanxi Key Laboratory of Catalysis School of Chemistry & Environment Sciences Shaanxi University of Technology Hanzhong 723000 China State Key Laboratory of Coal Conversion Institute of Coal Chemistry Chinese Academy of Sciences Taiyuan 030001 China Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of China Hefei 230026 China

The density functional theory was employed to investigate the adsorption of Nin (n=1–4) on the perfect and O-defect CuAl2O4 surfaces. The computational results show that for single Ni atom on the perfect spinel (100) surface, the adsorption energy is-5.30 eV, much larger than Ni on other CuAl2O4 surfaces. The adsorption of Nin (n=1–4) absorbed on the O-defect CuAl2O4 (100) surface is less stable than on the perfect CuAl2O4 (100) surface. However, the adsorption energy for Nin (n=1–4) on the O-defect CuAl2O4 (110) surface is close to on the perfect CuAl2O4 (110) surface. Bader charge and partial density of states (PDOS) analysis revel that the adsorption of Ni on the CuAl2O4 spinel surface is accompanied by charge transfer from the metal to the support. The growth and aggregations analysis show that the general growth and aggregation ability for Nin clusters follow the order:gas phase>γ-Al2O3 (110)>CuAl2O4 (110)>CuAl2O4 (100). This result can give reasonable explanations for the experimental phenomenon that Ni supported on the CuAl2O4 spinel performs much better stability than on the γ-Al2O3.

关键词： Ni clusters CuAl2O4 spinel Density functional theory Adsorption Growth and aggregation

Ecological wetland paradigm drives water source improvement in the stream network of Yangtze River Delta

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Journal of Environmental Sciences 2021年第12期33卷 55-72页

作者： Weidong Wang Ting Yang Weibing Guan Weixi Peng Ping Wu Bin Zhong Chundong Zhou Qinghua Chen rongbin zhang Kewen Xu Chengqing Yin Key Laboratory of Drinking Water Science and Technology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China College of Marine Ecology and Environment Shanghai Ocean UniversityShanghai 201306China Jiaxing Water Conservancy Investment Co.Ltd. Jiaxing 314033China Water Resources&Hydroelectric Prospecting&Design Research Institute of Jiaxing City Jiaxing 314033China Haining Clean Source Water Co.Ltd. Haining 314400China Jiaxing Qiuyuan Monitoring Technology Co.Ltd. Jiaxing 314006China

Jiaxing created a precedent using bypass riparian marshes to purify micro-polluted water sources in ***-wetland complex with constructed root channel technology becomes a paradigm which can be analogized as"human-body wetland model"based on bionics or *** plant-bed/ditch system with highly active land/water ecotone interfaces,especially meandering boundaries,breeds many biochemical reactions"living areas".Optimization of hydraulic regulation promotes redox environment alternations and wetland treatment *** we reported a series of upgrades and performances in Guanjinggang wetland after the Shijiuyang *** reform of plant-bed/ditch system played a vital *** root channel zone was main force of wetland purification,and temporally the treatment effect was higher in low-temperature seasons indicating non-temperature dependent mechanisms *** pollution comprehensive index improved steadily from IV to III,and comprehensive pollution load was reduced by ca.40%–60%.Comprehensive evaluation function value further showed the gradients purification effect of the upgraded *** wetlands ameliorated source water quality,and reduced drinking water treatment reagents,thereby bringing about economic *** wetlands operation,people can see how the micro-polluted surface water becomes clear and clean,so promoting a significant social *** a viable component of urban green space,wetlands could beautify regional eco-environment,freshen the air,increase urban ecological taste,and enhance the eco-environmental protection ***,the multifunctional service values and indirect benefits are *** ecological wetlands provide a typical paradigm for water pollution remediation in developing countries and plays a leading role in technology engineering radiation effect.

关键词： Pond-wetland combination Constructed root channel technology Plant-bed/ditch system Semi-subsurface flow wetland Human-body wetland model

Improved photocatalytic activity of TiO_2 produced by an alcohothermal approach through in-situ decomposition of NH_4HCO_3

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Journal of Energy Chemistry 2016年第3期25卷 489-494页

作者： Changyuan Hu Chengjiang Lian Shizheng Zheng Xiaoyu Li Tiewen Lu Quanhong Hu Shuwang Duo rongbin zhang Yingying Sun Fei Chen Jiangxi Key Laboratory of Surface Engineering Jiangxi Science and Technology Normal University School of Materials and Mechanical & Electrical Engineering Jiangxi Science and Technology Normal University Chemistry and Chemical Engineering College Jiangxi Science and Technology Normal University College of Chemistry Nanchang University

High crystallinity of TiOwas prepared by a modified alcohothermal method, in which titanium isopropoxide was used as the titania precursor, absolute ethanol as the reaction medium, and NHHCOas the raw materials for release of water, ammonia and carbon dioxides via in-situ decomposition. The X-ray powder diffraction（XRD） and transmission electron microscope（TEM） measurements showed that water and ammonia from the in-situ decomposition of NHHCOplayed an important role in conducting the size, shape, crystallinity and microstructure of TiO. The photoluminescence spectroscopy and photocurrent measurements indicated that enhanced crystallinity could hinder the recombination and promote the separation of electron-hole pairs in TiO, which contribute to the improvement of photocatalytic *** orange photodegradation under UV light confirmed that high crystallinity of TiOdid present a high photocatalytic activity due to the effective separation of photoinduced charges.

关键词： Titanium dioxide Solvothermal method NH_4HCO_3 Photocatalysis

Numerical simulation on gas-solid flow during circulating fluidized roasting of bauxite by a computational particle fluid dynamics method

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Particuology 2024年第7期90卷 179-188页

作者： Chengming Xie rongbin Li Qijin Wei Fengqin Liu Hongliang Zhao Yongmin zhang Hong Yong Sohn State Key Laboratory of Green and Low-carbon Metallurgy University of Science and Technology BeijingBeijing 100083China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083China BGRIMM Technology Group Beijing 100160China State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing102249China Department of Materials Science and Engineering The University of UtahSalt Lake CityUT 84112USA

A full-cycle numerical simulation of a circulating fluidized bed(CFB)by the use of the computational particle fluid dynamics(CPFD)method has been *** effects of the presence or absence of the secondary air,different secondary air positions,and different secondary air ratios on the gas–solid flow characteristics were *** results show that the presence of the secondary air makes a core-annular structure of the velocity distribution of particles in the fluidized bed,which enhances the uniformity of particles’distribution and the stability of *** position and the ratio of the secondary air have a significant impact on the particle distribution,particle flow rate,and gas flow rate in the fluidized *** the secondary air position and ratio are optimal,the particles,particle flow rate,and air flow rate in the CFB are evenly distributed,the gas–solid flow state is good,and the CFB can operate stably.

关键词： Circulating fluidized bed CPFD method Secondary air position Secondary air ratio Gas–solid flow characteristics

Study on ceria-modified SnO_2 for CO and CH_4 oxidation

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Journal of Rare Earths 2012年第10期30卷 1013-1019页

作者：曾宪荣张荣斌徐香兰王翔 Department of Chemistry Nanchang University Institute of Applied Chemistry Nanchang University

Sn-Ce-O binary catalysts with different Sn/Ce molar ratios were prepared with co-precipitation method and applied for CO and CH4 oxidation. The catalysts were characterized by means of Nz-BET, XRD and H2-TPR techniques. It was found that for those Sn rich sam- pies such as SnCe91 and SnCe73, Ce cations were doped into the matrix of tetragonal rutile SnO2 to form SnO2-based solid solution. As a consequence, the oxidation activity as well as the thermal stability was significantly improved compared with pure SnO2. In contrast, for Ce rich samples such as SnCel9, SnCe37 and SnCe55, though the thermal stability was improved, the activity was worse than SnO2, due to the presence of much less amount of active oxygen species. Co-precipitation was found to be the best method to prepare Sn-Ce binary catalysts among all of the methods tried in this study.

关键词： Sn-Ce mixed oxide catalysts solid solution CH4 combustion CO oxidation rare earths

Mechanism of slag pellets sticking on the wall of reduction pot in magnesium production by Pidgeon process

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Journal of Magnesium and Alloys 2024年第6期12卷 2397-2412页

作者： Jilei Xu Jinhui Liu Dong Guo Mao Chen Peixu Yang rongbin Li Shaojun zhang School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China Henan Province Industrial Technology Research Institute of Resources and Materials Zhengzhou UniversityZhengzhou 450001China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083China

In the preparation of magnesium by Pidgeon process,the phenomenon slag pellets sticking on the wall of reduction pot always appear,and the glaze sticking on the inner wall of the reduction pot is difficult to *** mechanism of this phenomenon is studied in this work by X-ray fluorescence spectrometer(XRF)measurement,electron probe microanalyzer scanning(EPMA)analysis,differential scanning calorimetry(DSC)analysis,and thermodynamic *** main components of the glaze are MgO,Ca_(12)Al_(14)F_(2)O_(32),CaF_(2),CaO,and a small amount of Ca_(4)Si_(2)O_(7)F_(2).The solid-liquid transition temperature of Ca_(12)Al_(14)F_(2)O_(32)and CaF_(2)is close to the production temperature of Pidgeon process,which leads to the bonding between the slag pellets and the pot *** loss of CaF_(2)in glaze layer will reduce the total amount of liquid phase and increase the temperature at which Ca_(12)Al_(14)F_(2)O_(32)is completely transformed into liquid phase,which causes glaze layer sticking on the inner wall of the reduction pot.

关键词： Pidgeon process Glaze Ca_(12)Al_(14)F_(2)O_(32) CaF_(2) Solid-liquid transition

基于SWMM的水位和降雨对感潮河段水质影响分析——以佛山五福围片区为例

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人民珠江 2024年第5期45卷 112-122页

作者：李明慧侯精明王添栾广学银雅伦申腾飞张荣斌樊超沈建西安理工大学省部共建西北旱区生态水利国家重点实验室陕西西安710048 中规院(北京)规划设计有限公司北京100044

为探究水位和降雨对河涌水质的影响,以佛山市五福围片区作为研究区域,建立SWMM水动力-水质模型,模拟分析感潮河段在降雨和水位影响下水质的变化规律。模拟结果显示:水位和降雨对河涌水质有着明显的影响。晴天时,闸站向河涌补水使河涌水... 详细信息

为探究水位和降雨对河涌水质的影响,以佛山市五福围片区作为研究区域,建立SWMM水动力-水质模型,模拟分析感潮河段在降雨和水位影响下水质的变化规律。模拟结果显示:水位和降雨对河涌水质有着明显的影响。晴天时,闸站向河涌补水使河涌水位升高,从而水质提升;而随着降雨量增加时,冲刷作用导致水质恶化,但降雨径流平均浓度降低,暴雨时降雨径流平均浓度反而升高;在4条重点河涌中,北合围涌排放入河径流量和污染物负荷排放最高,而冲元涌最低。研究结果对于佛山市五福围片区的河涌水质管理和治理具有一定的启示作用。

关键词：感潮河网径流污染水质模拟 SWMM 五福围

First principle investigation into the acid properties of Pd modified ZSM-12 zeolite

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First principle investigation into the acid properties of Pd...

First principle investigation into the ZSM-12 zeolite

第十三届全国量子化学会议

作者： Gang Feng Jianwen Liu rongbin zhang Institue of Applied Chemistry College of ChemistryNanchang University National Supercomputing Center in Shenzhen

The ZSM-12 zeolite has 12-membered ring, which belongs to the MTW-type1. Due to its exceptional pore structure and acid property, the ZSM-12 zeolite is considered to have g reat potential for industry applications. The synthesized zeolites are usually modified by a certain metal ions using ion exchange or impregnation methods to adjust the catalytic property of the catalysts. Aims at understanding the real condition of the Pd modified zeolites in catalytic reactions, this work investigates the structures, energies, acidity as well as the activity for H adsorption of Pd modified HAl-ZSM-12 zeolites using dispersion corrected periodic density functional theory2,3. It is found that the Pd could insert into the-OH groups to form the spillover structure of-O-Pd-H. The Br?nsted acid H site of the zeolite reduced by Pd monomer to produce H is thermodynamically favorable, while unfavorable for Pd dimmer. The Pd mod ification leads to weaker Lewis acidity of Al and Br?nsted acidity of-OH. However, the Pd atoms could work as strong Lewis sites in the zeolites. Pd modif ication also improves the H activation/adsorption properties of HAl-ZSM-12. The acid properties of the Pd modified zeolites could be inevitably influenced by H atmosphere, since the dissociatively adsorbed H could work as new Br?nsted acid H and also influences the charge of Pd atoms. The calculated NH3 adsorption energy reveals that H adsorbs in Pd modified HAl-ZSM-12 results in weaker Lewis acidity of Pd sites. The new formed Br?nsted acid sites after H adsorption are weaker than the original HAl-ZSM-12.

关键词： ZSM-12 acid property NH3 adsorption density functional theory

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First principle investigation into the ZSM-12 zeolite