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国家自然科学基金(21177076)

作品数:4 被引量:10H指数:2
相关机构:辽宁石油化工大学更多>>
发文基金:国家自然科学基金更多>>
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Mechanism and rate constants for complete series reactions of 19 fluorophenols with atomic H被引量:1
2014年
Fluorine-containing halogenated fluorophenol may have effect as intermediate species involved in the formation of polyfluorinated dibenzo-p-dioxin/dibenzofurans (PFDDs/Fs). The mechanism for the atomic H initiated reactions with complete series of nineteen fluorophenol congeners was studies using the density functional theory. At the MPWB1K,/6-31+G(d,p) level, the geometries and frequencies of reactants, transition states, and products were obtained, and the accurate energetic values were acquired at the MPWB 1K/6-311 +G(3df,2p) level. The rate constants were evaluated by the canonical variational transition-state theory with the small curvature tunneling contribution over a wide temperature range of 600-1000 K. The study shows that the intramolecular hydrogen-bond in the ortho-substituted FPs as well as the inductive effect of the electron-withdrawing fluorine and steric repulsion of multiple substitutions may ultimately be responsible for the relative strength of the O-H bonds in FPs. The results can be used for further studies on PFDD/Fs formation mechanism.
Rui GaoXiaoyan SunWanni YuQingzhu ZhangWenxing Wang
Mechanism and kinetics study on the ozonolysis reaction of 2,3,7,8-TCDD in the atmosphere被引量:6
2014年
The ozonolysis of 2,3,7,8-tetra-chlorodibenzo-p-dioxin (2,3,7,8-TCDD) is an efficient degradation way in the atmosphere. The ozonolysis process and possible reactions path of Criegee Intermediates with NO and H2O are introduced in detail at the method of MPWB1K/6-31+G(d,p)//MPWB1K/6- 311+G(3df,2p) level. In ozonolysis, H2O is an important source of OH radical formation and initiated the subsequent degradation reaction. The Rice-Ramsperger-Kassel-Marcus (RRKM) theory was applied to calculate rate constants with the temperature ranging from 200 to 600 K. The rate constant of reaction between 2,3,7,8-TCDD and 03 is 4.80 × 10^-20 cm3/(mole.sec) at 298 K and 760 Tort. The atmospheric lifetime of the reaction species was estimated according to rate constants, which is helpful for the atmospheric model study on the degradation and risk assessment of dioxin.
Jing BaiXiaomin SunChenxi ZhangChen GongJingtian HuJianghua Zhang
As(Ⅴ)离子印迹有机-无机杂化材料的制备及其对As(Ⅴ)的选择性吸附被引量:2
2019年
采用水热辅助表面印迹技术,制备了氨基功能化As(V)离子印迹有机-无机杂化材料,利用红外光谱和扫描电镜表征了其形貌和表面官能团,采用平衡吸附法研究了印迹杂化材料对As(V)的吸附行为及机理,计算了等温吸附模型和吸附动力学的参数。结果表明,水热辅助表面印迹法可以显著提高印迹杂化材料的吸附容量,在20℃时,吸附量达到47. 5mg/g,吸附平衡时间为30min;在pH 4~9范围内,pH对吸附容量没有显著性影响;离子印迹杂化材料显示出优异的选择性,其再生5次后,As(V)的吸附容量没有大幅降低;As(V)离子在离子印迹杂化材料的吸附过程符合Langmuir和准二级动力学模型。
裴志洋黄泽义孟卓尤楠
关键词:印迹动力学
Theoretical study on the degradation reaction of octachlorinated dibenzo-p-dioxin with atomic oxygen o(3P) in dielectric barrier discharge reactor被引量:1
2014年
Dielectric barrier discharges (DBD) have been used in the degradation of dioxins due to the large number of excimers and free radicals produced in discharge process. In this article, the density functional theory (DFT) is used to study the degradation mechanism of octachlorinated dibenzo-p-dioxin (OCDD) with the atomic oxygen O(3P) in DBD reactor. The reactants, intermediates, transition states and products are optimized at the MPWB1K/6- 31 + G(d,p) level. The vibrational frequencies have been calculated at the same level. The reaction pathways and mechanisms are analyzed in detail. The effect of removing the chlorine atom on environment also has been discussed.
Chen GongXiaomin SunChenxi ZhangJingtian HuChuansong Qi
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