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肺结核痰菌阳性患者的心理反应与护理对策
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作者 杨玲 于晓宁 呼延保娟 《实用医技杂志》 2007年第34期4761-4762,共2页
通过对肺结核痰菌阳性患者不同的心理反应进行分析、护理,以提高患者的应对能力,消除患者的心理障碍,配合治疗及护理,达到预期效果。也便于护士及时掌握肺结核痰结核菌阳性患者的心理反应,进行心理治疗及护理,促进疾病早日康复。
关键词 肺结核痰菌阳性 理反应 对策
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煤自燃初期的反应机理研究 被引量:37
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作者 石婷 邓军 +1 位作者 王小芳 文振翼 《燃料化学学报》 EI CAS CSCD 北大核心 2004年第6期652-657,共6页
从实验得到的可能引起煤自燃的8个活性基团入手,提出了一系列简单煤分子模型,利用密度泛函DFT 6 31G对其完成了几何优化,计算了包括反应焓变、吉布斯自由能和活化能等,从热力学和动力学角度分析了计算结果。基于理论计算获得了煤活性基... 从实验得到的可能引起煤自燃的8个活性基团入手,提出了一系列简单煤分子模型,利用密度泛函DFT 6 31G对其完成了几何优化,计算了包括反应焓变、吉布斯自由能和活化能等,从热力学和动力学角度分析了计算结果。基于理论计算获得了煤活性基团的活泼性次序,得出了煤自燃初期的反应机理主要是氧分子先进攻煤分子中的活性基团,产生活泼性很高的中间体,然后中间体进一步反应得到水或二氧化碳及其他反应产物,计算结果与实验基本符合。 展开更多
关键词 煤活性基团 活化能 反应
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固有病理和反应性病理 被引量:2
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作者 陈小野 《浙江中医学院学报》 2002年第4期71-71,共1页
关键词 固有病 反应性病 能量原
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Recent Advances on Ruthenium-based Electrocatalysts for Lithium-oxygen Batteries
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作者 Yu-Zhe Wang Zhuo-Liang Jiang +2 位作者 Bo Wen Yao-Hui Huang Fu-Jun Li 《电化学(中英文)》 CAS 北大核心 2024年第8期1-16,共16页
Rechargeable lithium-oxygen(Li-O_(2))batteries have attracted wide attention due to their high energy density.However,the sluggish cathode kinetics results in high overvoltage and poor cycling performance.Ruthenium(Ru... Rechargeable lithium-oxygen(Li-O_(2))batteries have attracted wide attention due to their high energy density.However,the sluggish cathode kinetics results in high overvoltage and poor cycling performance.Ruthenium(Ru)-based electrocatalysts have been demonstrated to be promising cathode catalysts to promote oxygen evolution reaction(OER).It facilitates decomposition of lithium peroxide(Li_(2)O_(2))by adjusting Li_(2)O_(2) morphologies,which is due to the strong interaction between Ru-based catalyst and superoxide anion(O_(2))intermediate.In this review,the design strategies of Ru-based electrocatalysts are introduced to enhance their OER catalytic kinetics in Li-O_(2) batteries.Different configurations of Ru-based catalysts,including metal particles(Ru metal and alloys),single-atom catalysts,and Ru-loaded compounds with various substrates(carbon materials,metal oxides/sulfides),have been summarized to regulate the electronic structure and the matrix architecture of the Ru-based electrocatalysts.The structure-property relationship of Ru-based catalysts is discussed for a better understanding of the Li_(2)O_(2) decomposition mechanism at the cathode interface.Finally,the challenges of Ru-based electrocatalysts are proposed for the future development of Li-O_(2) batteries. 展开更多
关键词 Lithium-oxygen battery Ruthenium-based electrocatalyst Reaction mechanism Reaction kinetics OVERVOLTAGE
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Recent Advances in Transition Metal-Based Catalysts for Electrocatalytic Nitrate Reduction Reaction
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作者 LUO Hongxia CHEN Jun YANG Jianping 《Journal of Donghua University(English Edition)》 CAS 2024年第4期333-348,共16页
The accumulation of excessive nitrate in the atmosphere not only jeopardizes human health but also disrupts the balance of the nitrogen cycle in the ecosystem.Among various nitrate removal technologies,electrocatalyti... The accumulation of excessive nitrate in the atmosphere not only jeopardizes human health but also disrupts the balance of the nitrogen cycle in the ecosystem.Among various nitrate removal technologies,electrocatalytic nitrate reduction reaction(eNO_(3)RR)has been widely studied for its advantages of being eco-friendly,easy to operate,and controllable under environmental conditions with renewable energy as the driving force.Transition metal-based catalysts(TMCs)have been widely used in electrocatalysis due to their abundant reserves,low costs,easy-to-regulate electronic structure and considerable electrochemical activity.In addition,TMCs have been extensively studied in terms of the kinetics of the nitrate reduction reaction,the moderate adsorption energy of nitrogen-containing species and the active hydrogen supply capacity.Based on this,this review firstly discusses the mechanism as well as analyzes the two main reduction products(N_(2)and NH_(3))of eNO_(3)RR,and reveals the basic guidelines for the design of efficient nitrate catalysts from the perspective of the reaction mechanism.Secondly,this review mainly focuses on the recent advances in the direction of eNO_(3RR)with four types of TMCs,Fe,Co,Ni and Cu,and unveils the interfacial modulation strategies of Fe,Co,Ni and Cu catalysts for the activity,reaction pathway and stability.Finally,reasonable suggestions and opportunities are proposed for the challenges and future development of eNO_(3)RR.This review provides far-reaching implications for exploring cost-effective TMCs to replace high-cost noble metal catalysts(NMCs)for eNO_(3)RR. 展开更多
关键词 electrocatalysis nitrate reduction reaction transition metal-based catalyst(TMC) reaction mechanism nitrogen cycle
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Perfecting HER catalysts via defects:Recent advances and perspectives
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作者 Chengguang Lang Yantong Xu Xiangdong Yao 《Chinese Journal of Catalysis》 SCIE CAS CSCD 2024年第9期4-31,共28页
Defect engineering has become a promising approach to improve the performance of hydrogen evolution reaction(HER)catalysts.Non-noble transition metal-based catalysts(TMCs)have shown significant promise as effective al... Defect engineering has become a promising approach to improve the performance of hydrogen evolution reaction(HER)catalysts.Non-noble transition metal-based catalysts(TMCs)have shown significant promise as effective alternatives to traditional platinum-group catalysts,attracting considerable attention.However,the industrial application of TMCs in electrocatalytic hydrogen production necessitates further optimization to boost both catalytic activity and stability.This review comprehensively examines the types,fabrication methods,and characterization techniques of various defects that enhance catalytic HER activity.Key advancements include optimizing defect concentration and distribution,coupling heteroatoms with vacancies,and leveraging the synergy between bond lengths and defects.In-depth discussions highlight the electronic structure and catalytic mechanisms elucidated through in-situ characterization and density functional theory calculations.Additionally,future directions are identified,exploring novel defect types,emphasizing precision synthesis methods,industrial-scale preparation techniques,and strategies to enhance structural stability and understanding the in-depth catalytic mechanism.This review aims to inspire further research and development in defect-engineered HER catalysts,providing pathways for high efficiency and cost-effectiveness in hydrogen production. 展开更多
关键词 DEFECT Hydrogen evolution reaction Catalytic mechanism Synergistic catalysis Transition metal-based catalyst
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重症脑外伤患者家属的心理特征与心理护理
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作者 周红 《医学信息》 2011年第23期446-447,共2页
目的针对脑外伤患者家属的心理特征,实施心理护理,达到减少护患矛盾的目的。方法采用护理心理学的知识,分析患者家属的心理,进行心理护理。结果对患者家属的实施心理护理,减少了护患矛盾,提高了护理满意度。结论理解和重视患者家... 目的针对脑外伤患者家属的心理特征,实施心理护理,达到减少护患矛盾的目的。方法采用护理心理学的知识,分析患者家属的心理,进行心理护理。结果对患者家属的实施心理护理,减少了护患矛盾,提高了护理满意度。结论理解和重视患者家属的心理需求,提前实施护理干预,可避免护理纠纷的发生。 展开更多
关键词 重症脑外伤 患者家属 理反应
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Cation effects in electrocatalytic reduction reactions:Recent advances
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作者 Qinghui Ren Liang Xu +4 位作者 Mengyu Lv Zhiyuan Zhang Zhenhua Li Mingfei Shao Xue Duan 《Chinese Journal of Catalysis》 SCIE CAS CSCD 2024年第8期16-32,共17页
Electrocatalytic reduction reactions,powered by clean energy sources such as solar energy and wind,offer a sustainable method for converting inexpensive feedstocks(e.g.,CO_(2),N_(2)/NO_(x),organics,and O_(2))into high... Electrocatalytic reduction reactions,powered by clean energy sources such as solar energy and wind,offer a sustainable method for converting inexpensive feedstocks(e.g.,CO_(2),N_(2)/NO_(x),organics,and O_(2))into high-value-added chemicals or fuels.The design and modification of electrocatalysts have been widely implemented to improve their performance in these reactions.However,bottle-necks are encountered,making it challenging to further improve performance through catalyst development alone.Recently,cations in the electrolyte have emerged as critical factors for tuning both the activity and product selectivity of reduction reactions.This review summarizes recent advances in understanding the role of cation effects in electrocatalytic reduction reactions.First,we introduce the mechanisms underlying cation effects.We then provide a comprehensive overview of their application in electroreduction reactions.Characterization techniques and theoretical calcula-tion methods for studying cation effects are also discussed.Finally,we address remaining challeng-es and future perspectives in this field.We hope that this review offers fundamental insights and design guidance for utilizing cation effects,thereby advancing their development. 展开更多
关键词 ELECTROCATALYSIS Reduction reaction Cation effect MECHANISM APPLICATION
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CSTR中以果糖、丙酮为底物的B-Z反应体系研究
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作者 黄振炎 《温州师范学院学报》 2001年第6期23-25,共3页
对果糖 (Fru) 丙酮 (Act) BrO 3 Mn2 + H2 SO4体系在CSTR中出现的动力学行为进行研究 。
关键词 B-Z反应体系 果糖 丙酮 CSTR 反应 反应动力学 ATP 溴酸钾 硫酸锰
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阿是穴的源与流 被引量:5
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作者 付勇 任玉乐 +1 位作者 管兰萍 陈日新 《湖南中医杂志》 2008年第6期78-79,共2页
关键词 阿是 取穴 皮肤病理反应 皮肤温度
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Reaction behaviour of Al_2O_3 and SiO_2 in high alumina coal fly ash during alkali hydrothermal process 被引量:19
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作者 蒋周青 杨静 +2 位作者 马鸿文 王乐 马玺 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2015年第6期2065-2072,共8页
The reaction behaviours of A1203 and SiO2 in high alumina coal fly ash under various alkali hydrothermal conditions were studied. The means of XRD, XRF, FTIR and SEM were used to measure the mineral phase and morpholo... The reaction behaviours of A1203 and SiO2 in high alumina coal fly ash under various alkali hydrothermal conditions were studied. The means of XRD, XRF, FTIR and SEM were used to measure the mineral phase and morphology of the solid samples obtained by different alkali hydrothermal treatments as well as the leaching ratio of SiO2 to A1203 in alkali solution. The results showed that with the increase of the hydrothermal treating temperature from 75 to 160 ~C, phillipsite-Na, zeolite A, zeolite P, and hydroxysodalite were produced sequentially while the mullite and corundum phase still remained. Zeolite P was massively formed at low-alkali concentration and the hydroxysodalite was predominantly obtained at high-alkali concentration. By the dissolution of aluminosilicate glass and the formation of zeolites together, the leaching efficiency of SiO2 can reach 42.13% with the mass ratio of A1203/SIO2 up to 2.19:1. 展开更多
关键词 high alumina coal fly ash A1203 SIO2 alkali hydrothermal treatment reaction behaviour
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Mechanism for thermite reactions of aluminum/iron-oxide nanocomposites based on residue analysis 被引量:7
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作者 王毅 宋小兰 +4 位作者 姜炜 邓国栋 郭效德 刘宏英 李凤生 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第1期263-270,共8页
Sol-gel method was employed to combine Al and iron-oxide to form nanocomposites (nano-Al/xero-Fe2O3 and micro-Al/xero-Fe2O3). SEM, EDS and XRD analyses were used to characterize the nanocomposites and the results in... Sol-gel method was employed to combine Al and iron-oxide to form nanocomposites (nano-Al/xero-Fe2O3 and micro-Al/xero-Fe2O3). SEM, EDS and XRD analyses were used to characterize the nanocomposites and the results indicated that nano-Al and micro-Al were compactly wrapped by amorphous iron-oxide nanoparticles (about 20 nm), respectively. The iron-oxide showed the mass ratio of Fe to O as similar as that in Fe2O3. Thermal analyses were performed on two nanocomposites, and four simple mixtures (nano-Al+xero-Fe2O3, nano-Al+micro-Fe2O3, micro-Al+xero-Fe2O3, and micro-Al+micro-Fe2O3) were also analyzed. There were not apparent distinctions in the reactions of thermites fueled by nano-Al. For thermites fueled by micro-Al, the DSC peak temperatures of micro-Al/Xero-Fe2O3 were advanced by 68.1 ℃ and 76.8 ℃ compared with micro-Al+xero-Fe2O3 and micro-Al+micro-Fe2O3, respectively. Four thermites, namely, nano-Al/xero-Fe2O3, nano-Al+micro-Fe2O3, micro-Al/xero-Fe2O3, and micro-Al+micro-Fe2O3, were heated from ambient temperature to 1020 ℃, during which the products at 660 ℃ and 1020 ℃ were collected and analyzed by XRD. Crystals of Fe, FeAl2O4, Fe3O4,α-Fe2O3, Al,γ-Fe2O3, Al2.667O4, FeO andα-Al2O3 were indexed in XRD patterns. For each thermite, according to the specific products, the possible equations were given. Based on the principle of the minimum free energy, the most reasonable equations were inferred from the possible reactions. 展开更多
关键词 AL AL NANOCOMPOSITES thermite reaction reaction mechanism
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Mechanism of mechanical activation for spontaneous combustion of sulfide minerals 被引量:8
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作者 阳富强 吴超 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2013年第1期276-282,共7页
In order to uncover the intrinsic reasons for spontaneous combustion of sulfide minerals,representative samples were collected from typical metal mines to carry out the mechanical activation experiment.The structures ... In order to uncover the intrinsic reasons for spontaneous combustion of sulfide minerals,representative samples were collected from typical metal mines to carry out the mechanical activation experiment.The structures and heat behaviors of activated samples were characterized by scanning electron microscopy(SEM),X-ray diffraction(XRD) analysis,and simultaneous thermal analysis(STA).It is found that the sulfide minerals after mechanical activation show many changes with increased specific surface areas,aggregation phenomenon,decreased diffraction peak intensity,broadened diffraction peak,declined initial temperatures of heat release and self-ignition points.A new theory for explaining the spontaneous combustion of sulfide minerals is put forward:the chemical reaction activity of sulfide minerals is heightened by all kinds of mechanical forces during the mining,and the spontaneous combustion takes place finally under proper environment. 展开更多
关键词 metal mines MINING sulfide minerals spontaneous combustion mechanical activation reaction mechanism chemical reaction activity
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Reaction mechanism of preparation of titanium by electro-deoxidation in molten salt 被引量:9
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作者 王斌 刘奎仁 陈建设 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第10期2327-2331,共5页
The electro-deoxidation of TiO2 was investigated in molten CaCl2.Back electromotive force measurements,constant voltage electrolytic experiments,contrast experiments of different cathodes,and cyclic voltammograms were... The electro-deoxidation of TiO2 was investigated in molten CaCl2.Back electromotive force measurements,constant voltage electrolytic experiments,contrast experiments of different cathodes,and cyclic voltammograms were carried out for solving the puzzle of reduction mechanism.The results showed that the reduction process proceeded step by step.TiO2 was first reduced to Ti3O5 or Ti2O3,and then further reduced to Ti3O,Ti2O,TiO and Ti.In addition,direct electrochemical reduction of titanium dioxide was the primary cathodic reaction;meanwhile,some calciothermic reduction reactions also happened at the cathode.Cyclic voltammograms of solid titanium dioxide and molybdenum wire in molten salts with different compositions were also studied. 展开更多
关键词 TITANIUM ELECTRO-DEOXIDATION reaction mechanism molten salt
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利用钾长石粉水热合成13X沸石分子筛的实验研究 被引量:20
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作者 白峰 马鸿文 章西焕 《矿物岩石地球化学通报》 CAS CSCD 2004年第1期10-14,共5页
对综合利用钾长石提钾工艺中的重要高附加值副产品13X沸石分子筛的合成进行了实验研究。对福建沙县的钾长石粉加入配料NaCO3进行焙烧实验,确定焙烧的最佳工艺参数为:钾长石粉∶NaCO3=1∶1.30(摩尔比),焙烧温度为845℃,焙烧时间为150min... 对综合利用钾长石提钾工艺中的重要高附加值副产品13X沸石分子筛的合成进行了实验研究。对福建沙县的钾长石粉加入配料NaCO3进行焙烧实验,确定焙烧的最佳工艺参数为:钾长石粉∶NaCO3=1∶1.30(摩尔比),焙烧温度为845℃,焙烧时间为150min;优化的水热合成条件为M2O/SiO2(mol)=1.50,H2O/M2O(mol)=40.0,合成时间为8h,晶种加入量为9.0%。对合成样品化学成分分析、X射线物相分析、红外光谱分析、扫描电镜分析表明,合成13X沸石分子筛结晶完好,性能优良,水热反应经由溶解水合反应和聚合浓缩反应两大阶段。 展开更多
关键词 钾长石粉 合成 13X沸石分子筛 性能 反应n
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Reaction mechanisms of low-grade molybdenum concentrate during calcification roasting process 被引量:6
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作者 甘敏 范晓慧 +6 位作者 陈许玲 吴程骞 季志云 王送荣 汪国靖 邱冠周 姜涛 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2016年第11期3015-3023,共9页
The effects of Ca-based additives on roasting properties of low-grade molybdenum concentrate were studied. The resultsshow that calcium-based additives can react with molybdenum concentrate to form CaSO4 and CaMoO4. T... The effects of Ca-based additives on roasting properties of low-grade molybdenum concentrate were studied. The resultsshow that calcium-based additives can react with molybdenum concentrate to form CaSO4 and CaMoO4. The initial oxidationtemperature of MoS2 is 450℃, while the formation of CaMoO4 and CaSO4 occurs above 500℃. The whole calcification reactionsare nearly completed between 600 and 650℃. However, raising the temperature further helps for the formation of CaMoO4 but isdisadvantageous to sulfur fixing rate and molybdenum retention rate. Calcification efficiency of Ca-based additives follows theorder: Ca(OH)2〉CaO〉CaCO3. With increasing the dosage of Ca(OH)2, the molybdenum retention rate and sulfur-fixing rate rise, butexcessive dosages would consume more acid during leaching process. The appropriate mass ratio of Ca(OH)2 to molybdenumconcentrate is 1:1. When roasted at 650 ℃ for 90 min, the molybdenum retention rate and the sulfur-fixing rate of low-grademolybdenum concentrate reach 100% and 92.92%, respectively, and the dissolution rate of molybdenum achieves 99.12% withcalcines being leached by sulphuric acid. 展开更多
关键词 molybdenum concentrate calcification roasting reaction mechanism thermodynamic analysis phase transformation
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Study of the Short-time Eco-physiological Response of Plant Leaves to Dust 被引量:20
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作者 陈雄文 《Acta Botanica Sinica》 CSCD 2001年第10期1058-1064,共7页
The short-time eco-physiological response to dust was measured for the leaves of 22 local popular plant species including roadside trees, fruit trees, forest trees and crop species in Beijing. The dust did affect the ... The short-time eco-physiological response to dust was measured for the leaves of 22 local popular plant species including roadside trees, fruit trees, forest trees and crop species in Beijing. The dust did affect the eco-physiology of leaves of these species. After being covered by dust the instant net photosynthetic rates of most plant species changed insignificantly, but it decreased by more than 35% for 5 species, and it increased by-more than 57% for Ginkgo biloba L. The respiration rates of 12 plant species increased significantly, but it decreased significantly for Malus pumila Mill. (M. communis D C.) and Cotinus coggygria (L.) Scop., and it changed insignificantly for the other 8 species. The transpiration rates of 5 plant species increased significantly, however, they decreased for 9 species, and changed insignificantly for the other 8 species. Platanus occidentalis L. had highest dust carrying capacity. After 2 h the physiological indices did not change significantly for Diospyros kaki L. f., G. biloba and Populus tomentosa Carr. The implications of the research are that Ulmus laevis Pall., M. pumila (M. communis), D. kaki and G. biloba are suitable for amelioration of dust storm damage and increase in local economical development near the sources of dust storms in western China. And in the cities, such as Beijing and other dust areas, the plants have high dust-carrying capacity can be planted for air cleaning. 展开更多
关键词 LEAVES eco-physiological response DUST
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Theoretical Study on Decomposition of CF3OH Catalyzed by Water Dimer and Ammonia 被引量:2
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作者 龙波 谭兴凤 +2 位作者 隆正文 任达森 张为俊 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第1期16-21,I0003,共7页
The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atm... The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atmosphere due to the high activated energy of 88.7 k J/mol at the G3 level of theory. However, the computed results predict that the barrier for unimolecular decomposition of CF3OH is decreased to 25.1 kJ/mol from 188.7 k J/mol with the aid of NH3 at the G3 level of theory, which shows that the ammonia play a strong catalytic effect on the split of CF3OH. In addition, the calculated rate constants show that the decomposition of CF3OH by NH3 is faster than those of H2O and the water dimmer by 10^9 and 10^5 times respectively. The rate constants combined with the corresponding concentrations of these species demonstrate that the reaction CF3OH with NH3 via TS4 is of great importance for the decomposition of CF3OH in the atmosphere. 展开更多
关键词 CF3OH AMMONIA Quantum chemical calculation Rate constant Reaction mechanism
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Electrodeposition of Ir on platinum in NaCl-KCl molten salt 被引量:4
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作者 钱建刚 赵天 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2012年第11期2855-2862,共8页
The reduction mechanism of Ir in the NaCl-KCl-IrCl3 molten salt was investigated by cyclic voltammetry and chronopotentiometry, and Ir film was deposited effectively on platinum in potentiostatic mode. The morphology ... The reduction mechanism of Ir in the NaCl-KCl-IrCl3 molten salt was investigated by cyclic voltammetry and chronopotentiometry, and Ir film was deposited effectively on platinum in potentiostatic mode. The morphology and constitution of Ir film were examined by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). It is found that the reduction mechanism of Ir(III) is a three-electron step and electro reaction is a reversible diffusion controlled process; the diffusion coefficients of Ir(III) at 1083, 1113, 1143 and 1183 K are 1.56×10-4, 2.23×10-4, 2.77×10-4 and 4.40×10-4 cm2/s, respectively, while the activation energy of the electrode reaction is 102.95 kJ/mol. The compacted Ir film reveals that the applied potential greatly affects the deposition of Ir, the thickness of Ir film deposited at the potential of reduction peak is the highest, the temperature of the molten salt also exerts an influence on deposition, the film formed at a lower temperature is thinner, but more micropores would occur on film when the temperature went too high. 展开更多
关键词 IR NaCl-KCl molten salt NaCl-KCl-IrCl3 molten salt ELECTRODEPOSITION reduction mechanism electrode reaction activation energy micro-pores
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Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite 被引量:8
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作者 李玉琼 陈建华 +1 位作者 陈晔 郭进 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第8期1887-1895,共9页
The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory(DFT),and the reactivities of pyrite with oxygen and xanthate were discussed by fr... The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory(DFT),and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice. 展开更多
关键词 PYRITE IMPURITY density functional theory electronic properties REACTIVITY
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