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煤表面对单氧分子的物理吸附机理 被引量:24
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作者 邓存宝 王继仁 +1 位作者 叶兵 邓汉忠 《中国矿业大学学报》 EI CAS CSCD 北大核心 2008年第2期171-175,共5页
煤的氧化自燃是由煤表面对氧的吸附开始.应用量子化学密度泛函理论,研究了煤表面对氧分子的物理吸附机理和吸附过程.结果表明,煤表面与氧分子组成的吸附态中,煤表面苯环碳原子的电子向氧分子中的氧原子转移,导致氧原子的净电荷增加;单... 煤的氧化自燃是由煤表面对氧的吸附开始.应用量子化学密度泛函理论,研究了煤表面对氧分子的物理吸附机理和吸附过程.结果表明,煤表面与氧分子组成的吸附态中,煤表面苯环碳原子的电子向氧分子中的氧原子转移,导致氧原子的净电荷增加;单氧分子在苯环位置吸附时,其O-O键的伸缩振动频率向低波数位移;单氧分子在侧链位置吸附时,υC14-H16和υO24-O25红外光谱的振动频率变小,分子之间的作用力减弱了分子的伸缩振动.氧与苯环吸附时的吸附能为30.94 kJ/mol,与氨基基团吸附时的吸附能为71.81 kJ/mol.煤表面侧链吸附放出的热量大于与苯环吸附所放出的热量,侧链吸附对煤的氧化自燃的贡献大于苯环的吸附. 展开更多
关键词 煤炭自燃 吸附 密度泛函 非晶体微观吸附机理
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As(V)在TiO2表面的吸附机理 被引量:7
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作者 张美一 何广智 +2 位作者 丁程程 陈灏 潘纲 《物理化学学报》 SCIE CAS CSCD 北大核心 2009年第10期2034-2038,共5页
用延展X射线吸收精细结构(EXAFS)光谱和密度泛函理论(DFT)研究了As(V)-TiO2体系的吸附机理.离子强度变化对As(V)-TiO2体系吸附无显著影响,表明吸附后形成了内层络合物.EXAFS结果表明,As(V)原子主要通过—AsO4上的O原子结合到TiO2表面上... 用延展X射线吸收精细结构(EXAFS)光谱和密度泛函理论(DFT)研究了As(V)-TiO2体系的吸附机理.离子强度变化对As(V)-TiO2体系吸附无显著影响,表明吸附后形成了内层络合物.EXAFS结果表明,As(V)原子主要通过—AsO4上的O原子结合到TiO2表面上,平均As-O原子间距(R)在吸附前后无明显变化,保持在(0.169±0.001)nm.As-Ti层的EXAFS分析结果与DFT计算的吸附构型的As-Ti原子间距对照表明,体系存在两种主要亚稳平衡吸附(MEA)结构,即对应于R1=(0.321±0.002)nm的双角(DC)强吸附构型和R2=(0.360±0.002)nm的单角(SC)弱吸附构型.而且随着吸附量由9.79mg·g-1增加至28.0mg·g-1,吸附样品中双角构型配位数与单角构型配位数的比值(CN1/CN2)从3.3降低到1.6,说明双角亚稳平衡吸附结构在低覆盖度时占优势,而在高表面覆盖度时单角亚稳平衡吸附结构占优势,即在表面覆盖度较大时,As(V)在TiO2表面上倾向于形成单角构型. 展开更多
关键词 TIO2 AS(V) 吸附 延展X射线吸收精细结构 密度泛函理论 微观吸附构型
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Na^+对铁盐化学去除含腐殖酸污水中磷的影响 被引量:1
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作者 任绵绵 袁林江 +1 位作者 赵治国 孙恒锐 《水处理技术》 CAS CSCD 北大核心 2018年第12期68-71,75,共5页
采用常规化学混凝实验,同时借助耗散型石英晶体微天平技术(QCM-D)考察了不同Na^+含量下含腐殖酸(HA)污水中磷的铁盐化学去除特性。结果表明,当Na^+的浓度从0增大到50 mmol/L时,反应体系除磷率逐渐增加。由于电荷屏蔽、电中和作用和吸附... 采用常规化学混凝实验,同时借助耗散型石英晶体微天平技术(QCM-D)考察了不同Na^+含量下含腐殖酸(HA)污水中磷的铁盐化学去除特性。结果表明,当Na^+的浓度从0增大到50 mmol/L时,反应体系除磷率逐渐增加。由于电荷屏蔽、电中和作用和吸附配合作用使得HA与铁盐溶液表面所带净电荷量减少,削弱了HA与铁盐溶液之间的静电斥力,促进了铁盐在HA表面吸附质量的逐渐增大,HA-铁盐配合产物反应层表面的PO_4^(3-)-P吸附质量不断增加。当Na^+的浓度继续增大到100 mmol/L时,反应体系除磷率逐渐下降。由于静电斥力不断增大,减缓了反应物之间的吸附作用,吸附在HA表面的铁盐质量因此降低,此时HA-铁盐配合产物反应层表面的PO_4^(3-)-P吸附质量不断减小。 展开更多
关键词 化学除磷 Na+含量 腐殖酸 微观吸附
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Preparation and Characterization of Activated Carbon Fiber from Paper 被引量:1
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作者 张宗见 李嘉 +3 位作者 孙富升 吴恒亮 邝丰栾 刘世权 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第1期103-108,I0004,共7页
Activated carbon fibers (ACFS) with surface area of 1388 m2/g prepared from paper by chemical activation with KOH has been utilized as the adsorbent for the removal of methylene blue from aqueous solution. The exper... Activated carbon fibers (ACFS) with surface area of 1388 m2/g prepared from paper by chemical activation with KOH has been utilized as the adsorbent for the removal of methylene blue from aqueous solution. The experimental data were analyzed by Langmuir and Freundlich models of adsorption. The effects of pH value on the adsorption capacity of ACFS were also investigated. The rates of adsorption were found to conform to the kinetic model of Pseudo-second-order equation with high values of the correlation coefficients (R〉0.998). The Langmuir isotherm was found to fit the experimental data better than the Feundlich isotherm over the whole concentration range. Maximum adsorption capacity of 520 mg/g at equilibrium was achieved. It was found that pH played a major role in the adsorption process, higher pH value favored the adsorption of MB. 展开更多
关键词 Activated carbon fiber PAPER MICROSTRUCTURE ADSORPTION Methylene blue
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Evolvement behavior of microstructure and H_2O adsorption of lignite pyrolysis 被引量:3
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作者 Yingyue Teng Shijun Lian +4 位作者 Quansheng Liu Yuzhe Liu Yinmin Song Runxia He Keduan Zhi 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2016年第6期803-810,共8页
The effect of pyrolysis on the microstructure and moisture adsorption of lignite was investigated with low field nuclear magnetic resonance spectroscopy. Changes in oxygen-containing groups were analyzed by Fourier tr... The effect of pyrolysis on the microstructure and moisture adsorption of lignite was investigated with low field nuclear magnetic resonance spectroscopy. Changes in oxygen-containing groups were analyzed by Fourier transform infrared spectroscopy (FTIR), and H20 adsorption mechanism on the surface of lignite pyrolysis was inferred. Two major changes in the pore structure of lignite char were observed as temperature increased in 105-200 ℃ and 500-700 ℃. Pyrolysis temperature is a significant factor in removing carboxyl and phenolic hydroxyl from lignite. Variation of ether bond content can be divided into three stages; the content initially increased, then decreased, and finally increased. The equilibrium adsorption ratio, content of oxygen-containing groups, and variation of pore volume below 700° were closely correlated with each other. The amount of adsorbed water on char pyrolyzed at 700 ℃ increased. Moreover, the adsorption capacity of the lignite decreased, and the adsorption state changed. 展开更多
关键词 LignitePore structureMoisture adsorptionOxygen-containing Groups
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Multilayer adsorption mechanism of coal surface adsorption to three oxygen molecule
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作者 王雪峰 李治刚 +1 位作者 王鑫阳 孙艳秋 《Journal of Coal Science & Engineering(China)》 2008年第4期558-561,共4页
Compared chemical bonds change situation of coal surface and oxygen mole- cules before and after coal surface adsorption to three oxygen molecules,after adsorption each oxygen molecule's chemical bond got longer,b... Compared chemical bonds change situation of coal surface and oxygen mole- cules before and after coal surface adsorption to three oxygen molecules,after adsorption each oxygen molecule's chemical bond got longer,but had not broken,the coal surface's chemical bonds changed a little.It proves that the coal surface adsorption to five oxygen molecules is the physical adsorption and is the multilayer adsorption according to the op- timized geometry structure.The oxygen molecule's bond length that adsorbed by the side chain of coal surface changes most from 1.258 2×10^(-10) m to 1.316 8×10^(-10) m,which indi- cates this oxygen molecular to be the liveliest.The analysis of charge population reveals that how many electrons shift in the atom is directly proportional to the change of chemical bonds.The more electrons shift in the atom,the more molecule chemical bond changes. In the adsorption state,which is composed of coal surface and five oxygen molecules,the vibration frequency of oxygen molecules drops off,and the adsorption energy reached by calculation is 202.11 kJ/mol. 展开更多
关键词 coal spontaneous combustion multilayer adsorption charge population noncrystal microcosmic adsorption mechanism
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Development of a pentaethylenehexamine-modified solid support adsorbent for CO_2 capture from model flue gas 被引量:5
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作者 韦力 靖宇 +1 位作者 高正明 王运东 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2015年第2期366-371,共6页
A novel solid support adsorbent for CO2capture was developed by loading pentaethylenehexamine(PEHA)on commercially available mesoporous molecular sieve MCM-41 using wet impregnation method.MCM-41 samples before and af... A novel solid support adsorbent for CO2capture was developed by loading pentaethylenehexamine(PEHA)on commercially available mesoporous molecular sieve MCM-41 using wet impregnation method.MCM-41 samples before and after PEHA loading were characterized by X-ray powder diffraction,N2adsorption/desorption,thermal gravimetric analysis and scanning electron microscope to investigate the textural and thermo-physical properties.CO2adsorption performance was evaluated in a fixed bed adsorption system.Results indicated that the structure of MCM-41 was preserved after loading PEHA.Surface area and total pore volume of PEHA loaded MCM-41 decreased with the increase of loading.The working adsorption capacity of CO2could be significantly improved at 60%of PEHA loading and 75°C.The effect of the height of adsorbent bed was investigated and the best working adsorption capacity for MCM-41-PEHA-60 reached 165 mg·(g adsorbent)-1at 75°C.Adsorption/desorption circle showed that the CO2working adsorption capacity of MCM-41-PEHA kept stable. 展开更多
关键词 CO2adsorption Pentaethylenehexamine MCM-41 molecular sieve CO2adsorbent
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煤表面对多个氧分子的多层吸附机理研究 被引量:1
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作者 王继仁 刘仲田 +2 位作者 邓汉忠 邓存宝 张俭 《计算机与应用化学》 CAS CSCD 北大核心 2008年第3期281-284,共4页
应用密度泛函理论,在6-311水平上研究煤表面与氧的吸附作用,比较煤吸附5个氧分子,其表面与氧分子化学键的变化情况,吸附后氧分子的键变长,但不断裂,煤表面的变化很小,证明煤表面吸附5个氧分子是物理吸附,根据优化后的几何结构,证明还是... 应用密度泛函理论,在6-311水平上研究煤表面与氧的吸附作用,比较煤吸附5个氧分子,其表面与氧分子化学键的变化情况,吸附后氧分子的键变长,但不断裂,煤表面的变化很小,证明煤表面吸附5个氧分子是物理吸附,根据优化后的几何结构,证明还是多层吸附。其中侧链吸附的氧分子键长变化最大,由1.2582(?)变为1.3244(?),说明侧链吸附的氧分子最活泼。从电荷集居数分析可知,原子中电子转移的多少与化学键的变化成正比,转移越多,化学键变化越大。煤表面与5个氧分子组成的吸附态中,氧分子的振动频率变小,计算其吸附能为409.68 kJ/mol。 展开更多
关键词 煤炭自燃 多层吸附 电荷集居数 非晶体微观吸附机理
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Adsorption Models and Structural Characterization for Activated Carbon Fibers
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作者 陈传涓 王如竹 +1 位作者 OLIVEIRA R.G. 胡金强 《Journal of Shanghai Jiaotong university(Science)》 EI 2009年第1期35-39,共5页
The nitrogen adsorption isotherms at 77.69 K were measured for two samples of activated carbon fibers and their microstructures were investigated. Among established isotherm equations, the Dubinin-Radushkevieh equatio... The nitrogen adsorption isotherms at 77.69 K were measured for two samples of activated carbon fibers and their microstructures were investigated. Among established isotherm equations, the Dubinin-Radushkevieh equation showed the best agreement with the experimental data, while the Langmuir equation showed a large deviation when employed at low relative pressures. The MP method, t-method and as-method were used to analyze the pore size distribution. The calculated average pore widths and BET (Brunauer-Emmett-Teller) surface areas for the sample A-13 were 0.86 nm and 1 286.60 m^2/g, while for the sample A-16, they were 0.82 nm and 1 490.64 m^2/g. The sample with larger pore width was more suitable to be used as additive in chemical heat pumps, while the other one could be used as adsorbent in adsorption refrigeration systems . 展开更多
关键词 adsorption isotherm activated carbon fiber REFRIGERATION heat pump
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