A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles

被引：16

作者：

Jiang Qian ^{[1
]}

Chu Wei ^{[1
]}

Sun Wen-Jing ^{[1
]}

Liu Feng-Si ^{[1
]}

Xue Ying ^{[2
]}

机构：

[1] Sichuan Univ, Dept Chem Engn, Chengdu 610065, Peoples R China

[2] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2012年 / 28卷 / 05期

关键词：

Methane; Adsorption; Nitrogen-containing compound; Density functional theory simulation method; GENERALIZED GRADIENT APPROXIMATION; CO2; RECOVERY; COAL; SIMULATION; MOLECULES;

D O I：

10.3866/PKU.WHXB201203054

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In coal, nitrogen exists in a variety of forms. We presented 11 compounds of different hybridization forms and nitrogen contents. Density functional theory (DFT) simulation method was employed to study the adsorption behaviors of methane on these nitrogen-containing organic compounds. The interactions were studied and characterized by their adsorption energies, Mulliken charges and electrostatic potential surfaces. The adsorption energies varied from 3.81 to 6.82 kJ.mol(-1), attributable to the weak hydrogen-bonding and electrostatic interactions. The results revealed that the adsorption energy of sp(2)-N with methane was higher than that of sp(3)-N and that higher nitrogen contents provided more positive sites for methane adsorption.

引用

页码：1101 / 1106

页数：6

共 50 条

[21] The application of azoarenes in the synthesis of nitrogen-containing heterocycles
Halimehjani, Azim Ziyaei
Sadeghzadeh, Nima
Moghaddam, Sina
TETRAHEDRON, 2025, 171
[22] KERRS CONSTANT OF SOME NITROGEN-CONTAINING HETEROCYCLES
LUTSKII, AE
VASILENK.LB
CHALYI, VT
IVANOVA, NN
KHIMIYA GETEROTSIKLICHESKIKH SOEDINENII, 1971, (07): : 974 - &
[23] Synthesis of Nitrogen-Containing Heterocycles from Estragole
Smolyak, A. A.
Shklyaev, Yu. V.
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2022, 58 (11) : 1575 - 1580
[24] Fluoroarenes in the synthesis of benzoannulated nitrogen-containing heterocycles
A. A. Layeva
E. V. Nosova
G. N. Lipunova
V. N. Charushin
Russian Chemical Bulletin, 2008, 57 : 947 - 984
[25] Fluoroarenes in the synthesis of benzoannulated nitrogen-containing heterocycles
Layeva, A. A.
Nosova, E. V.
Lipunova, G. N.
Charushin, V. N.
RUSSIAN CHEMICAL BULLETIN, 2008, 57 (05) : 947 - 984
[26] Electrochemical functionalization of phenothiazine by nitrogen-containing heterocycles
Koshechko, VG
Kalinin, LI
Kiprianova, LA
Pokhodenko, VD
TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA, 1996, 32 (02): : 83 - 87
[27] New organosilicon derivatives of nitrogen-containing heterocycles
Voronkov M.G.
Trofimova O.M.
Bolgova Yu.I.
Chernov N.F.
Chemistry of Heterocyclic Compounds, 2001, 37 (11) : 1358 - 1368
[28] SYNTHESIS OF NITROGEN-CONTAINING HETEROCYCLES ON COPPER CHROMITE
MEKSS, PA
ANDERSON, AA
SHYMANSKA, MV
KHIMIYA GETEROTSIKLICHESKIKH SOEDINENII, 1994, (07): : 950 - 957
[29] Oxidation of nitrogen-containing heterocycles using biocatalysts
Davidenko, TI
RUSSIAN CHEMICAL BULLETIN, 1998, 47 (08) : 1565 - 1570
[30] Trienamines for the Organocatalytic Synthesis of Nitrogen-Containing Heterocycles
Gutierrez Cano, Jessica R.
Lopez, Julio
Vazquez, Miguel A.
Cruz Cruz, David
Villegas Gomez, Clarisa
CURRENT ORGANIC CHEMISTRY, 2019, 23 (10) : 1078 - 1089

← 1 2 3 4 5 →