The reactivity of CO2 on the MgO(100) surface

Literature Information

Publication Date 2013-11-12
DOI 10.1039/C3CP53458H
Impact Factor 3.676
Authors

C. A. Downing, A. A. Sokol, C. R. A. Catlow


View Original

Abstract

We investigate the adsorption of CO2 over an MgO(001) terrace, as calculated using an embedded cluster method. We find adsorbed geometries for CO2 on the perfect surface with energies which differ appreciably from previous studies, and observe that it is polarization of the surface rather than the inclusion of electron correlation which leads to this discrepancy. Our results suggest that both monodentate and tridentate carbonate formation on the MgO(001) surface are favourable processes, with the monodentate structure being of lower energy. Adsorption of CO2 is found to be favourable at both F0 and F+ terrace sites, but not at F2+. We also find that chemisorption at oxygen vacancy sites with a single localized electron (F+) could provide a route for the conversion of CO2 to other products, and that this system may be a useful model for other, more effective catalysts.

Related Literature

Reticular framework materials for photocatalytic organic reactions

Ning-Yu Huang, Yu-Tao Zheng, Di Chen, Zhen-Yu Chen, Chao-Zhu Huang, Qiang Xu

2023-10-25 Review Article

DOI: 10.1039/D2CS00289B

Nickel-catalysed asymmetric hydromonofluoromethylation of 1,3-enynes for enantioselective construction of monofluoromethyl-tethered chiral allenes

Ying Zhang, Jimin Yang, Yu-Long Ruan, Ling Liao, Chuang Ma

2023-10-23 Edge Article

DOI: 10.1039/D3SC04474B

Bidirectional manipulation of iodine redox kinetics in aqueous Fe–I2 electrochemistry

Hong Zhang, Lin Fu, Wenli Zhang, Yupeng Yuan

2023-10-20 Edge Article

DOI: 10.1039/D3SC04853E

Strategies to engineer various nanocarrier-based hybrid catalysts for enhanced chemodynamic cancer therapy

Ji-Na Hao, Kaiming Ge, Guoli Chen, Bin Dai

2023-10-24 Tutorial Review

DOI: 10.1039/D3CS00356F

Functional materials for aqueous redox flow batteries: merits and applications

Fulong Zhu, Wei Guo, Yongzhu Fu

2023-11-10 Review Article

DOI: 10.1039/D3CS00703K

Towards multimodal cellular imaging: optical and X-ray fluorescence

Marcus E. Graziotto, Clinton J. Kidman, Simon A. James, Hugh H. Harris

2023-11-01 Review Article

DOI: 10.1039/D3CS00509G

Photo- and electro-chemical strategies for the activations of strong chemical bonds

Xianhai Tian, Yuliang Liu, Shahboz Yakubov, Jonathan Schütte, Shunsuke Chiba, Joshua P. Barham

2023-12-07 Review Article

DOI: 10.1039/D2CS00581F

The semisynthesis of nucleolar human selenoprotein H

Rebecca Notis Dardashti, Shay Laps, Jacob S. Gichtin

2023-10-24 Edge Article

DOI: 10.1039/D3SC03059H

You might also like

Compound Q&A

What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?

(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...

23930-19-0(3alpha,5alpha)-3-Hy...
Compound Q&A

What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?

The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...

546141-56-44-Amino-6-chloro-2-p...
Compound Q&A

Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?

Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...

24472-88-6(2-Benzoylethyl)trim...
Compound Q&A

Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?

N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...

393-12-4N-[4-Nitro-3-(triflu...
Compound Q&A

Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?

There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...

4605-14-5N,N'-Bis(3-aminoprop...
Compound Q&A

What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?

When handling Aluminium trihexadecanoate, it is important to use appropriate per...

555-35-1Aluminium trihexadec...
Compound Q&A

What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?

(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...

52188-11-1(1,1-Dioxido-3-oxo-1...
Compound Q&A

Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?

Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...

3123-97-55,5-dimethyloxolan-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.