Chemisorption of HCl to the MgO(001) surface: A DFT study

Literature Information

Publication Date 2006-08-22
DOI 10.1039/B608719A
Impact Factor 3.676
Authors

Andreas Markmann, Jacob L. Gavartin, Alexander L. Shluger


View Original

Abstract

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.

Related Literature

Free energy evaluation of the p53-Mdm2 complex from unbinding work measured by dynamic force spectroscopy

Anna Rita Bizzarri, Salvatore Cannistraro

2010-12-10 Paper

DOI: 10.1039/C0CP01474E

Size and morphology of assemblies formed by DNA and lysozyme in dilute aqueous mixtures

Anna M. Carnerup, John Janiak, Karin Schillén, Maria da Graça Miguel

2010-11-03 Paper

DOI: 10.1039/C0CP01220C

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

2010-12-20 Paper

DOI: 10.1039/C0CP01491E

Ammonia IRMS-TPD measurements on Brønsted acidity of proton-formed SAPO-34

Katsuki Suzuki, Takuma Nishio, Naonobu Katada, German Sastre, Miki Niwa

2010-12-20 Paper

DOI: 10.1039/C0CP00961J

CO bond cleavage on supported nano-gold during low temperature oxidation

Albert F. Carley, David J. Morgan, Nianxue Song, M. Wyn Roberts, Stuart H. Taylor, Jonathan K. Bartley, David J. Willock, Kara L. Howard, Graham J. Hutchings

2010-12-10 Paper

DOI: 10.1039/C0CP01852J

The ab initio calculation of molecular electric, magnetic and geometric properties

Radovan Bast, Ulf Ekström, Bin Gao, Trygve Helgaker, Kenneth Ruud, Andreas J. Thorvaldsen

2010-12-22 Perspective

DOI: 10.1039/C0CP01647K

Simple synthesis of Pd–Fe3O4 heterodimer nanocrystals and their application as a magnetically recyclable catalyst for Suzuki cross-coupling reactions

Youngjin Jang, Jooyoung Chung, Seyoung Kim, Samuel Woojoo Jun, Byung Hyo Kim, Dong Won Lee, B. Moon Kim, Taeghwan Hyeon

2011-01-04 Paper

DOI: 10.1039/C0CP01680B

Experimental and DFT studies of gold nanoparticles supported on MgO(111) nano-sheets and their catalytic activity

Zhi Li, Cristian V. Ciobanu, Juncheng Hu, Juan-Pedro Palomares-Báez, José-Luis Rodríguez-López, Ryan Richards

2011-01-17 Paper

DOI: 10.1039/C0CP01820A

Front cover

Cover

DOI: 10.1039/C1CP90009A

Ion conducting particle networks in liquids: modeling of network percolation and stability

Anna Jarosik, Uwe Traub, Joachim Maier, Armin Bunde

2010-12-23 Communication

DOI: 10.1039/C0CP01870H

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.