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Journal of Natural Gas Chemistry 2008年第2期17卷 142-148页

作者： Renqing Lu zuogang cao Xinhai Liu College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061 Shandong China College of Mathematics and Computational Science China University of Petroleum （East China） Dongying 257061 Shandong China

The modification of HZSM-5 zeolite with phosphorus and steam has been studied. Results show that 1% phosphorus and steam modified HZSM-5 has the highest catalytic activity for n-heptane. Physicochemical and catalytic properties of 1% phosphorus and steam modified HZSM-5 zeolites have been investigated. The X-ray diffraction （XRD） results exhibit that there is considerable variation in the relative intensity of the individual diffraction peaks. The acidity of the samples decreases with an increase in the steaming temperature, which is determined by the IR of adsorbed pyridine and temperature programmed desorption （TPD） of ammonia. The oxidation state of phosphorus shown by XPS is ＋5, and a model for surface structure modification is proposed. The nitrogen adsorption isotherm for all samples is a combination of type I and type IV, all hysteresis loops resemble the H4-type. The density functional and cluster model methods have been invoked to select the phosphorus grafting model, and it was found that the phosphorus grafting model were more probable in the form of the terminal oxygen coordinating with aluminum.

关键词： HZSM-5 zeolites steam treatment phosphorous acid modification cracking activity cluster model

Theoretical Study on Ionic Liquid Based on 1-Ethyl-3-MethylImidazolium Cation and Hexafluorophosphate or Tetrafluoroborate

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Journal of Natural Gas Chemistry 2007年第4期16卷 428-436页

作者： Renqing LU zuogang cao Guoping Shen College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061 Shandong China

The Hartree-Fock and DFT/B3LYP methods have been employed to investigate the electronic structures of 1-ethyl-3-methyl-imidazolium cation （EMIM＋）, BF4^-, PF6^-, EMIM＋BF4^-, and EMIM＋-PF6^- using the Gaussian-94 soft-package at 6-31＋G（d,p） basis set level for hydrogen, carbon, nitrogen, boron, phosphorus, and fluorine atoms. Comparison of the electronic structures of the lowest energy of EMIM＋- BF4^- and EMIM＋-PF6^- pairs, and single EMIM＋, BF4^- and PF6^- showed that the optimized EMIM＋-BF4^- and EMIM＋-PF6^- pair conformers were BF4^- and PF6^- outside the 5-ring plane between the ethyl group and the methyl group. The cohesion of C H. … F hydrogen bond between cation and anion is reinforced by charge assistance. The interaction energy between EMIM＋ and PF6 is 328.8 kJ/mol at the B3LYP level and 326.6 kJ/mol at the Hartree-Fock level, whereas that between EMIM＋ and BF4 is 353.5 kJ/mol at the B3LYP level and 350.5 kJ/mol at the Hartree-Fock level. The low energy interactions caused by bulky asymmetric EMIM＋, and charge dispersion of cation and anion give rise to the low melting point of ionic liquid EMIM＋-BF4^- and EMIM＋-PF6^-. The two hydrogen bonding models of single hydrogen bond formation, and the hydrogen transfer between C2 in EMIM＋ and F in BF4^- or PF6^- were principally depicted.

关键词： Hartree-Fock density functional theory ionic liquid EMIM+ PF6^- BF4^-

Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium Chlorocuprate (Ⅰ)

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Journal of Natural Gas Chemistry 2007年第1期16卷 70-77页

作者： Renqing Lue Hejin Tangbo zuogang cao College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061 Shandong China College of Chemistry and Chemical Engineering Shanghai University of Engineering Science Shanghai 201620 China

The Hartree-Fock method has been employed to investigate the electronic structures of EMIM^＋（1-ethyl-3-methyl-imidazolium^＋）, CuCl2^-, Cu2Cl3^-, CuCl3^2-, EMIM＋^-CuCl2^-, EMIM^＋-Cu2Cl3^-, and EMIM^＋-CuCl3^2- pairs. Full optimization and frequency analyses of EMIM^＋, CuCl2^-, Cu2Cl3^-, CuC13^-, eight initial EMIM^＋-CuCl2^-, six EMIM^＋-Cu2Cl3^-, and four EMIM^＋-CuCl3^2- geometries have been carried out using Gaussian-94 soft-package at 6-31＋G（d,p） basis set level for hydrogen, carbon, nitrogen, chlorine atoms and Hay-Wadt effective core potential for copper atom. The electronic structures of lowest energy of EMIM^＋-CuCl2^-, EMIM＋-Cu2Cl3^-, EMIM^＋-CuCl3^2-, single EMIM^＋, CuCl2^-, Cu2Cl3^-, and CuCl3^2- have been comparatively studied. The calculated results showed that EMIM^＋-CuCl2^- pair conformer of lowest energy was five ring parallel to Cl-Cu-Cl with 3.2A distance, EMIM^＋-CuCl3^2- pair conformer of lowest energy was five ring parallel to CuCl3^2-plane with 3.4A distance, and the optimized EMIM^＋-Cu2Cl3^- pair conformer of lowest energy was five ring perpendicular to Cl-Cu-Cl-Cu-Cl plane with 3.0A distance between the terminal Cl atoms and the 5-ring of EMIM^＋. The cohesion between cations and anions is brought about by C-H. C1 hydrogen bonds that are reinforced by charge assistance. The frequency analyses suggested that all stationary points are minimum because of no appearing of imaginary frequency. The assigned frequencies were in agreement with the experimental report. The low energy of interaction because of the bulkyasymmetry of EMIM＋ and the charge dispersion of cation and anion leads to the low melting point of the ionic liquids, EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^-, and EMIM^＋-CuCl3^2-. The interaction energy of EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^-, and EMIM^＋-CuCl3^2- is 309.0 kJ/mol, 316.8 kJ/mol, and 320.2 kJ/mol, respectively. The relationship of interaction energy via distance between cations and anions was also investigated by single point energy scan.

关键词： ionic liquid Hartree-Fock 1-ethyl-3-methyl-imidazolium chlorocuprate (I)

The Density Functional Study of Thiophene Adsorption on Zeolite Clusters

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China Petroleum Processing & Petrochemical Technology 2007年第1期9卷 47-52页

作者： Lue Renqing cao zuogang Shen Guoping College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061

The density functional theory and the cluster model methods have been employed to investigate the interactions between thiophene and the HZSM-5 zeolites. The molecular complexes formed by the adsorption of thiophene on silanol H3SiOH with two coordination forms, and the model Brrnsted acid sites of zeolite cluster H3Si（OH）AI（OH）2SiH3 upon the interaction with thiophene have been comparatively studied. Full optimization and frequency analysis of all cluster models have been carried out using the B3LYP hybrid method at 6-31G basis level for hydrogen atoms and 6-31＋G（d） basis set level for silicon, aluminum, oxygen, carbon, and sulfur atoms. The calculated results showed that the nature of interactions leading to the formation of the zeolite cluster-thiophene and silanol-thiophene complexes was associated with the van der Waals force confirmed by a slight change of geometric structures and properties. Thiophene is adsorbed on bridging hydroxyl group prior to silanol OH group judging from the magnitude of adsorption heat. The cluster model calculation reproducing the experimental prediction to form the experimental adsorption spectra of thiophene in HZSM-5 zeolite has illustrated the validity of the proposed adsorption models.

关键词： density functional theory thiophene ZSM-5 zeolite model cluster

Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium and AlCl_3

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China Petroleum Processing & Petrochemical Technology 2007年第3期9卷 51-56页

作者： Lu Renqing cao zuogang Shen Guoping College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061

The Hartree-Fock method has been employed to investigate the electronic structures of EMIM＋（1- ethyl-3-methylimidazolium＋）, AlCl4^-, and EMIM＋-AlCl4^-. Full optimization and frequency analyses of EMIM＋, AlCl4^-, ten initial EMIM＋-AlCl4^- geometries have been carried out using the Gaussian-94 soft-package at 6- 31＋G（d,p） basis set level for hydrogen, carbon, nitrogen, chlorine, and aluminum atoms. The electronic structures of the lowest energy of EMIM＋-AlCl4^-pairs, single EMIM^＋, and AlCl4^- have been comparatively studied. The calculated results showed that the optimized EMIM^＋-AlCl4^-pair conformer of lowest energy was AlCl4^-outside the five-ring plane between methyl group and ethyl group with a H6--C122 distance of 2.7 A. The frequency analyses suggested that all stationary points were minimum points because of no imaginary frequency appearing, and the assigned frequencies were in agreement with experimental report. The interaction energy between EMIM^＋ and AlCl4^-was 776.2 kJ/mol.

关键词： ionic liquid Hartree-Fock method 1-ethyl-3-methylimidazolium AlCl3

DFT Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium Chlorocuprate (Ⅰ)

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China Petroleum Processing & Petrochemical Technology 2008年第1期10卷 55-62页

作者： Lü Renqing cao zuogang (College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Dongying 257061) College of Chemistry and Chemical Engineering China University of Petroleum (East China) Dongying 257061 China

The density functional theory （DFT） has been employed to investigate the electronic structures ofEMIM^＋（1-ethyl-3-methylimidazolium＋）, CuCl2^-, Cu2Cl3^- and EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^- pairs. Full optimization and frequency analyses of EMIM^＋, CuCl2^-, Cu2Cl3^-, eight initial EMIM^＋-CuCl2^-, and six initial EMIM^＋-Cu2Cl3^- geometries have been carried out using Gaussian-94 software-package at 6-3 I＋G （d, p） basis set level for hydrogen, carbon, nitrogen, chlorine atoms and the Hay-Wadt effective core potential for copper atoms. The electronic structures of the lowest energy of EMIM^＋-CuCl2^-, EMIM^＋-Cu2Cl3^- pairs, single EMIM^＋, CuCl2^-, and Cu2Cl3^- have been comparatively studied. The calculated results showed that the optimized EMIM^＋-CuCl2^- pair conformer of the lowest energy was five ring moiety parallel to CuCl2^- plane with a distance of around 3.5,A, while EMIM^＋-Cu2Cl3^- pair conformer of the lowest energy was five ring moiety of EMIM^＋ perpendicular to Cu2Cl3^- plane with a distance of around 3.0 ,A between terminal chlorine atoms and 5-ring plane of EMIM^＋. The cohesion between cation and anion is electrostatic interaction and C-H---Cl hydrogen bonds are reinforced by charge assistance. The frequency analyses suggested that all stationary points are minimum points because of absence of imaginary frequency. The low energy of interaction caused by bulky asymmetry of EMIM^＋, and charge dispersion of cation and anion give rise to low melting point of ionic liquids EMIM^＋-CuCl2^-, and EMIM^＋-Cu2Cl3^- . The interaction energy caused by the distance between cations and anions was investigated by single point energy scan.

关键词： ionic liquid density functional theory 1-ethyl-3-methylimidazolium chlorocuprate (I)

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氟石膏废渣开发建材的探索与实践

环境工程 2006年第2期24卷 58-61页

作者：李汝奕李丽曹作刚中国石油大学(华东)化学化工学院应化系山东东营257061

利用化工生产排出的氟石膏废渣生产建筑材料,如水泥缓凝剂、抹灰用粉刷石膏、石膏砌块及石膏砖等,技术性能均达到要求,成本大大降低,既解决了环境污染问题,又实现了化工废渣的资源化利用。

关键词：氟石膏环境保护资源化利用

Pd/MCM-41催化剂的表征及选择性催化加氢反应研究

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石油炼制与化工 2005年第6期36卷 44-48页

作者：吕仁庆唐博合金曹作刚邱广敏中国石油大学(华东)化学化工学院山东东营257061 南开大学化学学院新催化材料科学研究所中国石油大学(华东)石油工程学院

采用X-射线粉末衍射(XRD)、透射电镜(TEM)、N2吸附-脱附等温线、氨的程序升温脱附(NH3-TPD)、差热分析(DTA)和红外光谱(IR)等手段表征了实验室制备的Pd/MCM-41催化剂,并以裂解汽油加氢反应为探针反应研究了负载型催化剂的加氢性能.研究... 详细信息

采用X-射线粉末衍射(XRD)、透射电镜(TEM)、N2吸附-脱附等温线、氨的程序升温脱附(NH3-TPD)、差热分析(DTA)和红外光谱(IR)等手段表征了实验室制备的Pd/MCM-41催化剂,并以裂解汽油加氢反应为探针反应研究了负载型催化剂的加氢性能.研究结果表明,该催化剂具有较少的强酸中心和较高的热稳定性.在氢油比200:1、体积空速4h-1、压力2.0 MPa、反应温度35～70℃的反应条件下,裂解汽油一段加氢过程中显示出较高的活性和较低的胶质生成几率.

关键词：裂解汽油料催化剂加氢反应负载型催化剂 MCM-41 反应研究催化加氢表征 Pd

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柠檬酸铁处理高浓度硫化氢再生技术研究

石油与天然气化工 2006年第1期35卷 29-30页

作者：吴振中曹作刚李发永中国石油大学化学化工学院

通过应用络合剂、稳定剂、消泡剂以及铁盐组成的催化剂,进行了络合铁空气再生的实验研究。实验表明,利用空气再生柠檬酸铁催化剂的方法是行之有效的。再生的最佳工艺参数为:pH4.0;温度40℃;空气流量1.25m3/h,配备合适的分布器。20 m in... 详细信息

通过应用络合剂、稳定剂、消泡剂以及铁盐组成的催化剂,进行了络合铁空气再生的实验研究。实验表明,利用空气再生柠檬酸铁催化剂的方法是行之有效的。再生的最佳工艺参数为:pH4.0;温度40℃;空气流量1.25m3/h,配备合适的分布器。20 m in左右再生效率为90%以上,比文献报道的再生效率有大幅度的提高,而且在低pH值条件下实现络合铁催化剂的再生,降低了脱硫过程中铁的损失。

关键词：柠檬酸铁 pH值硫化氢再生效率

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高校大一化学的教学体会

广东化工 2010年第3期37卷 238-239页

作者：董斌吕仁庆曹作刚中国石油大学(华东)化学化工学院山东青岛266555

大一化学的教学旨在培养大一新生的学习兴趣、习惯、自学能力与实验技能等。好的开端是成功的一半。如何做好大一化学的教学工作,使大一新生尽快适应大学的学习生活对于高素质、创新性才人的培养至关重要。文章从学习兴趣、大学与中学... 详细信息

大一化学的教学旨在培养大一新生的学习兴趣、习惯、自学能力与实验技能等。好的开端是成功的一半。如何做好大一化学的教学工作,使大一新生尽快适应大学的学习生活对于高素质、创新性才人的培养至关重要。文章从学习兴趣、大学与中学的教学衔接、自学能力的培养等三个方面分别论述了大一化学的一些教学经验与体会。

关键词：大一化学学习兴趣教学衔接体会