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国家自然科学基金(20625621)

作品数:5 被引量:19H指数:3
相关作者:王晓婷郭泉辉陈标华郭晓俊黄崇品更多>>
相关机构:北京化工大学河南大学更多>>
发文基金:国家自然科学基金国家重点基础研究发展计划更多>>
相关领域:化学工程理学更多>>

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Theoretical Study on a 42 T Model of Beta Zeolite by Density Functional Theory Simulation
2009年
Density functional theory was applied to study the structure of Beta zeolite. A model cluster containing 41Si atoms, 1 Al atom, 70 O atoms and 29 H atoms was constructed. The model structures were optimized using the Becke's three-parameter hybrid method with the Lee-Yang-Parr correlation functional (B3LYP) and the 6-31G basis set applying the Gaussian03 program package. The NMR parameters were calculated to validate the rationality of the model. It was found that in the optimization models, all O-H bond lengths were in range of 0.984-0.985A^°, among which the model with O-H bond length of 0.98478A^° was more stable than the others. The ^1H and ^27Al chemical shifts of the most stable model were 4.03434 and 55.74 ppm, which were pretty consistent with Larry' s experimental data of 4.1 and 54 ppm. The relationship between other structure parameters and total relative electric energy has also been found. All the results exhibit that the 42 T (the total number of Si and Al atoms is 42) model has common properties of the standard of zeolite Beta.
辛益双黄崇品孙秀良张傑陈标华
N_2O一步氧化苯制苯酚FeZSM-5分子筛的失活与再生被引量:5
2008年
将离子交换法制备并经水热处理的 FeZSM-5分子筛应用于 N_2O 一步氧化苯制苯酚反应中。在固定床反应器上研究了导致催化剂失活的原因,考察了失活催化剂的再生条件,并采用热重-差热综合热分析法(TG-DTA)、N_2吸附比表面测定法(BET)和程序升温氧化法(TPO)等对失活前后的催化剂进行了表征。结果表明,FeZSM-5分子筛催化剂在 N_2O 一步氧化苯制苯酚反应中具有较高的初始活性,但失活较快。失活催化剂上存在两种形式的积炭,C 与 H 比不同的低温炭和高温炭是催化剂失活的主要原因。再生实验结果表明,失活催化剂在450℃下,在 N_2O 气氛中烧炭再生处理40 min 后,催化剂的活性可完全恢复,此时催化剂表面的积炭率仍保持在30%左右。
王晓婷李建伟郭泉辉陈标华
关键词:氧化亚氮苯酚失活
分子筛合成过程中三聚铝硅酸盐生成机理的DFT研究被引量:1
2008年
采用密度泛函理论研究了在分子筛合成的碱性环境中铝硅酸盐三聚体的生成机理。在B3LYP/6-31+G(d,p)计算水平上对反应物、过渡态和产物分别进行了几何结构的全优化和频率计算,通过内禀反应坐标的方法验证了反应路径,并计算了反应的活化能。采用COSMO-RS模型考虑了溶剂效应。结果表明,二聚硅酸分子SiOSi(OH)_6和单体铝酸根离子Al (OH)_4^-的缩聚反应可以按照协同方式进行,SiO-Al桥键的形成与水分子的脱除同时发生,最终生成铝硅酸盐的三聚体。计算得到的缩聚反应活化能为80.1 kJ/mol。
焦国凤郭玉华蒲敏
关键词:铝硅酸盐反应机理分子筛合成密度泛函理论
Adsorption of Benzene and Propylene in Zeolite ZSM-5:Grand Canonical Monte Carlo Simulations被引量:8
2009年
The adsorption behavior of benzene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo(GCMC) simulations. It could be found that benzene and propylene molecules showed different adsorption behavior in the zeolite cavities. The loadings of propylene were significantly larger than those of benzene at 100 kPa. From the figures of potential energy distribution, the potential energy of benzene/zeolite was more negative than that of propylene/zeolite, so benzene could be adsorbed more stably than propylene. When the temperature was in- creased from 298 to 443 K at 100 kPa, the loading ofpropylene was reduced from 99 to 82 molecules, whereas that of benzene changed little. When benzene and propylene were adsorbed in zeolite simultaneously, the competitive adsorption of them occurred; therefore, the potential energy distribution could be changed significantly. Besides, the adsorption isotherms of benzene and propylene in ZSM-5 at 298 and 443 K were simulated. The results exhibit that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the diffe- rent rules for the adsorption of benzene and propylene molecules in the zeolite. At a low pressure, the unfavorable energy of propylene/zeolite and the "commensurate freezing" phenomenon of benzene would make the loadings of itself higher than those of propylene. When pressure was higher than 5 kPa, the adsorption of benzene in ZSM-5 would nearly reach saturation.
SUN Xiao-yanLI Jian-weiLI Ying-xiaYAN Shi-chengCHEN Biao-hua
关键词:ADSORPTION
反荷离子及制备方法对Keggin型杂多化合物结构和性质的影响被引量:5
2008年
采用喹啉沉淀法和共沉淀法制备了一系列不同反荷离子的Keggin型杂多化合物(HPCs)催化剂,通过N2吸附-脱附、傅里叶变换红外光谱、X射线衍射、31P固体魔角核磁共振谱、扫描电子显微镜和NH3-程序升温脱附表征,研究了反荷离子和制备方法对HPCs催化剂结构和性能的影响,并考察了该系列催化剂在甲基丙烯醛(MAL)氧化为甲基丙烯酸(MAA)反应中的催化活性。实验结果表明,添加Cs+提高了HPCs催化剂的活性;Cu2+与Cs+的协同作用提高了HPCs催化剂的氧化还原能力和结构稳定性,MAL的转化率达到88.6%,MAA的选择性达到94.9%;含La3+的HPCs催化剂具有较强的酸性,MAA的选择性较高;与共沉淀法相比,喹啉沉淀法制备的HPCs催化剂具有较大的比表面积和较高的MAL氧化活性。
郭晓俊黄崇品
关键词:杂多化合物甲基丙烯醛甲基丙烯酸共沉淀法
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