Chemisorption of HCl to the MgO(001) surface: A DFT study
文献情報
Andreas Markmann, Jacob L. Gavartin, Alexander L. Shluger
We use plane wave and embedded cluster ab initio density functional calculations to study adsorption, dissociation and diffusion of the HCl molecule on the MgO(001) surface. The two methods yield comparable results for adsorption of an isolated HCl molecule and complement each other when considering charged species and coverage effects. We find dissociative chemisorption at a coverage smaller than 0.5 monolayer with a Cl− ion electrostatically coupled to the OH− ion at the surface oxygen site. The adsorption energy of the Cl−⋯(OH)− complex is 1.5 eV and the activation energy of Cl− diffusion away from OH− is 0.6 eV. There is no significant activation energy for rotation of Cl− around the adsorption site. At rising coverage, an increase in dipole–dipole repulsion between HCl molecules leads to a lowering of the adsorption energy per HCl and a change of binding towards hydrogen-bridge type as well as a lowering of the activation energy for Cl− diffusion. OH− formed in the surface due to HCl adsorption has a stretch frequency of 3083 cm−1 with Cl− associated and 3648 cm−1 with Cl− removed.
おすすめジャーナル

Critical Reviews in Solid State and Materials Sciences

Medicinal Chemistry Research

Biocatalysis and Biotransformation

Main Group Chemistry

Acta Metallurgica Sinica-English Letters

Bioorganic & Medicinal Chemistry

Cellulose

Chinese Journal of Chemistry

Bioorganic & Medicinal Chemistry Letters

Colloid Journal
関連文献
Molecular dynamics simulations on [FePAH]+ π-complexes of astrophysical interest: anharmonic infrared spectroscopy
DOI: 10.1039/C0CP00990C
Synthesis and characterization of nanogels of poly(N-isopropylacrylamide) by a combination of light and small-angle X-ray scattering
Thomas Alsted, Walter Richtering, Jan Skov Pedersen
DOI: 10.1039/C0CP01359E
Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2 interfaces
Maria Hahlin, Michael Odelius, Martin Magnuson, Erik M. J. Johansson, Stefan Plogmaker, Daniel P. Hagberg, Licheng Sun, Hans Siegbahn, Håkan Rensmo
DOI: 10.1039/C0CP01491E
Photodegradation of organic pollutants catalyzed by iron species under visible light irradiation
Chunyan Sun, Chuncheng Chen, Wanhong Ma, Jincai Zhao
DOI: 10.1039/C0CP01203C
Phosphorylated mesoporous carbon as a solid acid catalyst
Richard T. Mayes, Pasquale F. Fulvio, Zhen Ma
DOI: 10.1039/C0CP01861A
The role of hydrogen bonding in water–metal interactions
Adrien Poissier, Sriram Ganeshan, M. V. Fernández-Serra
DOI: 10.1039/C0CP00994F
Processes in chemical reactions related to the environment, energy and materials sciences
DOI: 10.1039/C0CP90160A
Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
S. Auluck, I. V. Kityk
DOI: 10.1039/C0CP01601B
Diffusion in ternary aqueous systems containing human serum albumin and precipitants of different classes
Fabio Capuano, Luigi Paduano, Gerardino D'Errico, Gaetano Mangiapia, Roberto Sartorio
DOI: 10.1039/C0CP00761G
Ammonia IRMS-TPD measurements on Brønsted acidity of proton-formed SAPO-34
Katsuki Suzuki, Takuma Nishio, Naonobu Katada, German Sastre, Miki Niwa
DOI: 10.1039/C0CP00961J
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.


![4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure](https://static.chemtradehub.com/structs/110/1104546-89-5-a600.webp)

![4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure 4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure](https://static.chemtradehub.com/structs/120/1206594-08-2-7afb.webp)