Theoretical Investigation on the Adsorption of Nitroglycerin on the α-Al2O3(0001) and γ-Al2O3(110) Surfaces

doi:10.7503/cjcu20170228

Abstract

Abstract:

Nitroglycerin(NG) and alumina were used as the models of energetic plasticizers and the surface of fuels in propellants to investigate the microscopic mechanism of interactions between materials containing nitrate ester group and combustion agent surface. First-principles calculations based on density functional theory with the all-electron double numerical polarized basis sets were employed to study the adsorption of NG on the α-Al₂O₃(0001) and γ-Al₂O₃ (110) surfaces. The results indicate that strong chemical adsorption exists between NG and the α-Al₂O₃(0001) as well as γ-Al₂O₃ (110) surfaces, which results in significant elongation and breakage of corresponding O-NO₂ bond of NG. The dissociation which produces NO₂ free radical is barrierless and releases a large amount of heat. The adsorption energy is about 175.7 kJ/mol. The interaction of NG and the fully hydroxylated surfaces comes from H-bonding interactions mainly. The adsorption energy decreases significantly and is about 50.0 kJ/mol. For partly hydroxylated surfaces, it is found that both chemical and physical adsorption would occur on the surfaces and no obvious synergy or catalysis exist for both mechanisms. The present theoretical work is useful to gain some new insights on the compatibility of materials containing nitrate ester group and the other components in propellants.

Key words: Nitroglycerin, Alumina surface, Adsorption, Density functional theory, Compatibility

CLC Number:

O641

TrendMD:

WANG Yanqun, WANG Baoshan, LI Wei. Theoretical Investigation on the Adsorption of Nitroglycerin on the α-Al₂O₃(0001) and γ-Al₂O₃(110) Surfaces[J]. Chem. J. Chinese Universities, 2017, 38(8): 1383.

References

[1] Sadasivan N., Bhaumik A., J. Therm. Anal. Calorim., 1984, 29, 1043-1052
[2] Li S., Liu Y., Tuo X., Wang X., Polymer, 2008, 49, 2775-2780
[3] McDonald B. A., Propellants Explos. Pyrotech., 2011, 36, 576-583
[4] Wang B., Hou H., Luo Y., Li Y., Zhao Y., Li X., J. Phys. Chem. C, 2011, 115, 13399-13411
[5] Nasluzov V. A., Rivanenkov V. V., Shor A. M., Neyman K. M., Birkenheuer U., R sch N., Int. J. Quantum Chem, 2002, 90, 386-402
[6] Casarin M., Falcomer D., Glisenti A., Vittadini A., Inorg. Chem., 2003, 42, 436-445
[7] Yamaguchi M., J. Chem. Soc., Faraday Trans., 1997, 93, 3581-3586
[8] Lima E., de Ménorval L. C., Tichit D., Laspéras M., Graffin P., Fajula F., J. Phys. Chem. B, 2003, 107, 4070-4073
[9] Sorescu D. C., Boatz J. A., Thompson D. L., J. Phys. Chem. B, 2005, 109, 1451-1463
[10] Zhou S. Q., Ju X. H., Zhao F. Q., Xu S. Y., Appl. Surf. Sci., 2012, 258, 7334-7342
[11] Delley B., J. Chem. Phys., 2000, 113, 7756-7764
[12] White J. A., Bird D. M., Phys. Rev. B, 1994, 50, 4954-4957
[13] Perdew J. P., Burke K., Ernzerhof M., Phys. Rev. Lett., 1996, 77, 3865-3868
[14] Becke A. D., J. Chem. Phys., 1988, 88, 2547-2553
[15] Manassidis I., de Vita A., Gillan M J., Surf. Sci., 1993, 285, L517-L521
[16] Jarvis E. A. A., Carter E. A., J. Phys. Chem. B, 2001, 105, 4045-4052
[17] Digne M., Sautet P., Raybaud P., Euzen P., Toulhoat H., J. Catal., 2004, 226, 54-68
[18] Thompson P., Cox D. E., Hastings J. B., J. Appl. Crystallogr., 1987, 20, 79-83
[19] Verdozzi C., Jennison D. R., Schultz P. A., Sears M. P., Phys. Rev. Lett., 1999, 82, 799-802
[20] Carrasco J., Gomes J. R. B., Illas F., Phys. Rev. B, 2004, 69, 064116
[21] McHale J. M., Navrotsky A., Perrotta A. J., J. Phys. Chem. B, 1997, 101, 603-613
[22] McHale J. M., Auroux A., Perrotta A. J., Navrotsky A., Science, 1997, 277, 788-791
[23] Krokidis X., Raybaud P., Gobichon A. E., Rebours B., Euzen P., Toulhoat H., J. Phys. Chem. B, 2001, 105, 5121-5130
[24] Espenbetov A. A., Antipin M. Y., Struchkov Y. T., Philippov V. A., Tsirel'son V. G., Ozerov R. P., Svetlov B. S., Acta Crystallogr., Sect. C, 1984, 40, 2096-2098
[25] Muto S., Tatsumi K., Ikeda K., Orimo S., J. Appl. Phys., 2009, 105, 123514
[26] Adiga S. P., Zapol P., Curtiss L. A., Phys. Rev. B, 2006, 74, 064204

Theoretical Investigation on the Adsorption of Nitroglycerin on the α-Al₂O₃(0001) and γ-Al₂O₃(110) Surfaces

RichHTML

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane [J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196.
[2]	JIANG Hongbin, DAI Wenchen, ZHANG Rao, XU Xiaochen, CHEN Jie, YANG Guang, YANG Fenglin. Research on Co₃O₄/UiO-66@α-Al₂O₃ Ceramic Membrane Separation and Catalytic Spraying Industry VOCs Waste Gas [J]. Chem. J. Chinese Universities, 2022, 43(6): 20220025.
[3]	HAO Honglei, MENG Fanyu, LI Ruoyu, LI Yingqiu, JIA Mingjun, ZHANG Wenxiang, YUAN Xiaoling. Biomass Derived Nitrogen Doped Porous Carbon Materials as Adsorbents for Removal of Methylene Blue in Water [J]. Chem. J. Chinese Universities, 2022, 43(6): 20220055.
[4]	WONG Honho, LU Qiuyang, SUN Mingzi, HUANG Bolong. Rational Design of Graphdiyne-based Atomic Electrocatalysts： DFT and Self-validated Machine Learning [J]. Chem. J. Chinese Universities, 2022, 43(5): 20220042.
[5]	WANG Hongning, HUANG Li, QING Jiang, MA Tengzhou, JIANG Wei, HUANG Weiqiu, CHEN Ruoyu. Activation of Biochar from Cattail and the VOCs Adsorption Application [J]. Chem. J. Chinese Universities, 2022, 43(4): 20210824.
[6]	CHEN Xiaolu, YUAN Zhenyan, ZHONG Yingchun, REN Hao. Preparation of Triphenylamine Based PAF-106s via Mechanical Ball Milling and C2 Hydrocarbons Adsorption Property [J]. Chem. J. Chinese Universities, 2022, 43(3): 20210771.
[7]	MENG Xianglong, YANG Ge, GUO Hailing, LIU Chenguang, CHAI Yongming, WANG Chunzheng, GUO Yongmei. Synthesis of Nano-zeolite and Its Adsorption Performance for Hydrogen Sulfide [J]. Chem. J. Chinese Universities, 2022, 43(3): 20210687.
[8]	TAN Lejian, ZHONG Xuanshu, WANG Jin, LIU Zongjian, ZHANG Aiying, YE Lin, FENG Zengguo. Low Critical Dissolution Temperature Behavior of β⁃Cyclodextrin and Its Application in the Preparation of β⁃Cyclodextrin Sheet Crystal with Ordered Nano⁃channel [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220405.
[9]	LIU Yang, LI Wangchang, ZHANG Zhuxia, WANG Fang, YANG Wenjing, GUO Zhen, CUI Peng. Theoretical Exploration of Noncovalent Interactions Between Sc₃C₂@C₈₀ and ［12］Cycloparaphenylene Nanoring [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220457.
[10]	ZHENG Meiqi, MAO Fangqi, KONG Xianggui, DUAN Xue. Layered Double Hydroxides as Sorbent for Remediation of Radioactive Wastewater [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220456.
[11]	WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. Spectroscopic and Theoretical Studies on 5-Mercapto-1，3，4-thiadiazole-2-thione Microsolvation Clusters [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354.
[12]	TIAN Xiaokang, ZHANG Qingsong, YANG Shulin, BAI Jie, CHEN Bingjie, PAN Jie, CHEN Li, WEI Yen. Porous Materials Inspired by Microbial Fermentation： Preparation Method and Application [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220216.
[13]	CHENG Yuanyuan, XI Biying. Theoretical Study on the Fragmentation Mechanism of CH₃SSCH₃ Radical Cation Initiated by OH Radical [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220271.
[14]	ZHOU Chengsi, ZHAO Yuanjin, HAN Meichen, YANG Xia, LIU Chenguang, HE Aihua. Regulation of Silanes as External Electron Donors on Propylene/butene Sequential Polymerization [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220290.
[15]	ZHANG Chi, SUN Fuxing, ZHU Guangshan. Synthesis， N₂ Adsorption and Mixed-matrix Membrane Performance of Bimetal Isostructural CAU-21 [J]. Chem. J. Chinese Universities, 2022, 43(1): 20210578.