Quantum chemical study of the interaction of water molecules with a partially oxidized graphite surface

被引：9

作者：

Aksenenko, EV ^{[1
]}

Tarasevich, YI ^{[1
]}

机构：

[1] NATL ACAD SCI UKRAINE,INST COLLOID CHEM & WATER CHEM,UA-252680 KIEV,UKRAINE

来源：

ADSORPTION SCIENCE & TECHNOLOGY | 1996年 / 14卷 / 06期

关键词：

D O I：

10.1177/026361749601400606

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Quantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are in reasonable agreement with available experimental data indicates the capability of the methods used to describe the properties of such adsorption systems.

引用

页码：383 / 391

页数：9

共 50 条

[31] Probing the surface of oxidized carbon nanotubes by selective interaction with target molecules [J].

Gusmao, Rui ;

Melle-Franco, Manuel ;

Geraldo, Dulce ;

Bento, Fatima ;

Paiva, Maria C. ;

Proenca, Fernanda .

ELECTROCHEMISTRY COMMUNICATIONS, 2015, 57 :22-26

[32] Adsorption and reaction of 2-methylbenzimidazole molecules on a partially oxidized Cu(110) surface [J].

Zhou, Minlu ;

Lu, Xinle ;

Sun, Rong ;

Ding, Qinran ;

Chen, Pengzhen ;

Tong, Wen-Yi ;

Duan, Chun-Gang ;

Zhang, Jun .

JOURNAL OF CHEMICAL PHYSICS, 2025, 162 (17)

[33] Interaction of NO with the TiO2(110) surface: A quantum chemical study [J].

Arndt, Marie ;

Murali, Sukumaran ;

Kluener, Thorsten .

CHEMICAL PHYSICS LETTERS, 2013, 556 :98-101

[34] Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface [J].

N. U. Zhanpeisov ;

J. W. Adams ;

S. L. Larson ;

C. A. Weiss ;

B. Zh. Zhanpeisova ;

D. Leszczynska ;

J. Leszczynski .

Structural Chemistry, 1999, 10 :285-294

[35] Cluster quantum chemical study of triaminotoluene interaction with a model clay surface [J].

Zhanpeisov, NU ;

Adams, JW ;

Larson, SL ;

Weiss, CA ;

Zhanpeisova, BZ ;

Leszczynska, D ;

Leszczynski, J .

STRUCTURAL CHEMISTRY, 1999, 10 (04) :285-294

[36] Quantum chemical molecular dynamics study on the bond dissociation of excited water molecules [J].

Endou, Akira ;

Nomura, Ayumi ;

Sasaki, Yumiko ;

Chiba, Keiko ;

Hata, Hokuto ;

Tsuboi, Hideyuki ;

Koyama, Michihisa ;

Hatakeyama, Nozomu ;

Takaba, Hiromitsu ;

Kubo, Momoji ;

Del Carpio, Carlos A. ;

Kitada, Masayoshi ;

Muroga, Shigeki ;

Miyamoto, Akira .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 :204-204

[37] QUANTUM CHEMICAL STUDY OF INTERACTION BETWEEN A HYDRIDE ION AND A WATER MOLECULE [J].

BARANOVSKII, VI ;

PERMINOVA, GB ;

SIZOVA, OV .

JOURNAL OF STRUCTURAL CHEMISTRY, 1986, 27 (02) :315-316

[38] Quantum Chemical Topology Study of the Water-Platinum(II) Interaction [J].

Berges, Jacqueline ;

Fourre, Isabelle ;

Pilme, Julien ;

Kozelka, Jiri .

INORGANIC CHEMISTRY, 2013, 52 (03) :1217-1227

[39] A QUANTUM-CHEMICAL INVESTIGATION OF THE INTERACTION OF ORGANIC-MOLECULES AND POLYMERS WITH GRAPHITE - COMPARISON WITH THE STM IMAGING OF ORGANIC ADSORBATES [J].

LAMBIN, G ;

DELVAUX, MH ;

CALDERONE, A ;

LAZZARONI, R ;

BREDAS, JL ;

CLARKE, TC ;

RABE, JP .

SYNTHETIC METALS, 1993, 57 (2-3) :4365-4370

[40] Chemical Dynamics Simulations of Water Collisions with a Graphite Surface [J].

Luo, Yuheng ;

Kang, Christopher ;

Gibson, Kevin D. ;

Sibener, Steven J. ;

Sun, Rui .

JOURNAL OF PHYSICAL CHEMISTRY C, 2025, 129 (20) :9498-9508

← 1 2 3 4 5 →