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First Principles Calculations of the Adsorption of Nitromethane and 1,1- Diamino-2,2-dinitroethylene (FOX-7) Molecules on Al2O3(0001) Surface

机译：硝基甲烷和1,1-二氨基-2,2-二硝基乙烯（FOX-7）分子在al2O3（0001）表面吸附的第一性原理计算

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First-principles calculations based on density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption of nitromethane (NM) and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the basal plane of an alpha-Al2O3 crystal. The calculations employ a (2x2) supercell slab model and 3D periodic boundary conditions. Based on these calculations we have determined that both NM and FOX-7 molecules can adsorb nondissociatively on the surface with the most stable adsorption configurations parallel to the surface. The binding energies are in the range 25.3-26.0 kcal/mol for NM and 35.6-48.3 kcal/mol for FOX-7 depending on the relative molecular orientation and the surface sites. The minimum energy pathways for NM dissociation have been determined and a low energy pathway leading to H-atom elimination with formation of adsorbed CH2NO2 and hydroxyl species has been identified. Additional calculations have focused on adsorption properties of aci-nitromethane tautomers and on description of the energetic pathways connecting adsorbed nitromethane molecule with these tautomers.

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Sorescu, D. C. ; Boatz, J. A. ; Thompson, D. L.;
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年度 2004
页码 1-54
总页数 54
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Molecules; Adsorption; Nuclear binding energy; Density functional theory; First principles calculations; Stability; Orientation(Direction); Low energy; Configurations; Joining; Dissociation; Gradients; Nitromethane;

机译：分子;吸附;核结合能;密度泛函理论;第一性原理计算;稳定性;取向（方向）;低能量;构型;连接;解离;梯度;硝基甲烷;

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1. First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the alpha-Al2O3(0001) surface [J] . Sorescu DC, Boatz JA, Thompson DL The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2005,第4期

机译：吸附在α-Al2O3（0001）表面上的硝基甲烷和1,1-二氨基-2,2-二硝基乙烯（FOX-7）分子的第一性原理计算
2. First-Principles Calculations of the Adsorption of Nitromethane and 1,1-Diamino-2,2-dinitroethylene (FOX-7) Molecules on the Al(111) Surface [J] . Dan C. Sorescu, Jerry A. Boatz, Donald L. Thompson The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2003,第34期

机译：Al（111）表面上硝基甲烷和1,1-二氨基-2,2-二硝基乙烯（FOX-7）分子吸附的第一性原理计算
3. First Principle Calculation of Polar and Nonpolar Molecule Adsorption on ZnO (0001) and (1010) Surface [J] . Jin Zhulin, Xu Chunxiang, Yang Chi, Nanoscience and Nanotechnology Letters . 2013,第2期

机译：ZnO（0001）和（1010）表面上极性和非极性分子吸附的第一原理计算
4. First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the Al(111) surface [C] . Sorescu, D.C., Boatz, . 2003

机译：Al（111）表面上硝基甲烷和1,1-二氨基-2,2-二硝基乙烯（FOX-7）分子吸附的第一性原理计算
5. 1,1-diamino-2,2-dinitroethylene (fox-7) under high pressure-temperature [D] . Bishop, Matthew M. 2016

机译：高压 - 温度下1,1-二氨基-2,2-二硝基丙烯（Fox-7）
6. Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles [O] . Zhang Yang, Zhao Fengqi, Xu Siyu, 2020

机译：第一性原理研究CL-20 / FOX-7分子在MgH2（110）表面的吸附和分解性能
7. Hydrogen atom adsorption on α-Al2O3(0001) surface from first principles [O] . Jiangong Hu, Yisheng Zhang, Lichao Jia, 2015

机译：从原理上看氢原子在α-al2O3（0001）表面的吸附

First Principles Calculations of the Adsorption of Nitromethane and 1,1- Diamino-2,2-dinitroethylene (FOX-7) Molecules on Al2O3(0001) Surface

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