SIMULATION CALCULATION OF ADSORPTION OF QUINOLINE AND INDOLE ON MODIFIED Y ZEOLITE

Abstract

Abstract: Adsorptive and denitrogenation performances of CuY, AgY, NiY, CeY zeolites prepared by cation exchange were studied by using Dense Function Theory (DFT). In the theoretical calculation, the relevant functional and DNP basis sets of BLYP exchange under GGA approximation were used; The strength of Lewis acid in Y zeolites was studied quantitatively using Fukui functional response description and layout analysis. The results showed that the relationship between the acidity of different cation exchanged Y zeolites studied by Mulikun and Hirshfeld was: CeY>NiY>CuY>AgY; by calculating the adsorption energy of the two adsorption configurations, η5 and η1N, it could be concluded that the adsorption energy of quinoline and indole at the substituted η5 configurations of the four modified Y zeolites was higher than that of the substituted η1N, which indicates that the main adsorption configuration of quinoline and indole is η5. and the adsorption configuration was mainly in η5 .The adsorption isotherm of quinoline and indole at different temperature over CeY molecular sieve showed that the adsorption temperature had less impact on the adsorption of quinoline and indole, the balance adsorption amount of indole at 298 K over CeY was greater than that of quinoline.

Key words: DFT, Y zeolite, modification, Lewis acid strength, adsorptive denitrogenation

CLC Number:

References

[1]徐艳春, 李翔, 王安杰, 等.镧氧化物对体相MoP加氢脱氮反应性能的影响[J].石油学报(石油加工), 2018, 1(1):115-122
[2]洪新，唐克.分子筛的改性及吸附脱氮性能[J].燃料化学学报, 2015, 43(2):214-220
[3]王丽新，周涵，代振宇，等.石油中含氮化合物碱性的分子模拟研究[J].计算机与应用化学, 2009, 26(8):971-974
[4]白嘉宁, 李会鹏, 赵华.Ce-MCM-41 分子筛的吸附脱氮研究[[J].辽宁石油化工大学学报, 2018, 1(1):16-19
[5]唐磊，沈健.改性Y型分子筛吸附脱除油品中碱性氮化物的研究[J].应用化工, 2014, 6(43):1078-1080
[6]谷相亮，周彬, ，李泽龙等.介孔分子筛的合成及吸附脱氮应用研究[J].辽宁化工, 2016, 9(45):1155-1157
[7]王清清，吴素芳，王璐璐.离子改性分子筛模拟柴油吸附脱硫的性能与机理[J].高校化学工程学报, 2008, 22(6):1049-1054
[8]翟玉龙，沈健.分子筛吸附脱除油品中碱性氮化物的研究[J].石油炼制与化工, 2011, 42(1):41-44
[9]郑柯文，高金森，徐春明.喹啉催化加氢机理的量子化学研究[J].石油大学学报自然科学版, 2004, 28(1):87-91
[10]李以圭，刘金晨.分子模拟与化学工程[J].现代化工, 2001, 7(21):10-16
[11]Boutin A， Buttefey S, Fuchs A H， et al.Molecular Simulation of Adsorption of Guest Molecules in Zeolitic Materials: A Comparative Study of Intermolecular Potentials[J].Molecular Simulation, 2001, 27(5-6):371-385
[12]张畅, 秦玉才, 高雄厚, 等.Ce改性对Y型分子筛酸性及其催化转化性能的调变机制[J].物理化学学报, 2015, 2(2):344-352
[13]王凌涛.分子筛酸性及其吸附脱硫性能的理论计算研究[D]. 抚顺：辽宁石油化工大学，2011.
[14]Chatterjee A，Mizukami F.Location and role of exchangeable cations in zeolite catalysis: a first principle study[J].Chemical Physics Letters, 2004, 385(1):20-24
[15]Wang Y，Zhou D，Yang G，et al.A DFT Study on Isomorphously Substituted MCM-22 Zeolite[J].Journal of Physical Chemistry A, 2004, 108(32):6730-6734
[16]Ferwerda R，Maas J H V D，Hendra P J.Fourier transform Raman spectroscopy of pyridine adsorbed on faujasites[J].Vibrational Spectroscopy, 1994, 7(1):37-47
[17]And A H F, Cheetham A K.Adsorption of Guest Molecules in Zeolitic Materials: Computational Aspects[J].The Journal of Physical Chemistry B, 2001, 105(31):7375-7383
[18]王煦，王玉清，周丹红.金属离子交换的分子筛化学吸附脱氮的 π-络合机理研究[J].当代化工, 2012, 10(41):1040-1042
[19]王玉清.π-络合吸附脱硫脱氮的理论计算研究[D]. 大连：辽宁师范大学，2006.
[20]王清清，吴素芳，王璐璐.离子改性分子筛模拟柴油吸附脱硫的性能与机理[J].高校化学工程学报, 2008, 22(6):1049-1054
[21]迟志明.介孔分子筛用于柴油吸附脱氮的基础研究[D]. 北京：中国石油大学，2010.
[22]洪新，李云赫，高畅，等.改性分子筛吸附脱除模拟燃料油中碱性氮化物[J].精细石油化工, 2018, 35(3):20-24
[23]Xiaoliang M，Lu S，Chunshan S.A new approach to deep desulfurization of gasoline,diesel fuel and jet fuel by selective adsorption for ultra-clean fuels and for fuel cell applications[J].Catalysis Today, 2002, 77(1):107-116
[24]肖芸.喹啉系碱性氮化物在沸石分子筛上吸附的分子模拟[D]. 武汉：武汉工程大学，2010.
[25]王栩，李筠韧，谷和平，等.过渡金属改性分子筛对油品中碱性氮化物的吸附行为[J].南京工业大学学报：自然科学版, 2016, 38(2):125-129
[26]Luo J，Liu Y，Jiang C，et al.Experimental and Modeling Study of Methane Adsorption on Activated Carbon Derived from Anthracite[J].Journal of Chemical & Engineering Data, 2011, 56(12):4919-4926
[27]肖静，雷筱娱，刘冰，等.苯并噻吩二苯并噻吩在改性型分子筛上的吸附[J].功能材料, 2008, 39(8):1373-1376