Role of metcar on the adsorption and activation of carbon dioxide: a DFT study

Literature Information

Publication Date 2021-02-17
DOI 10.1039/D0CP05756H
Impact Factor 3.676
Authors


View Original

Abstract

Metallocarbohedrenes or metcars belong to one of the classes of stable nanoclusters having a specific stoichiometry. In spite of the available theoretical and experimental studies, the structure of pristine Ti8C12 metcar is still uncertain. We study the geometric structure of a titanium metcar, Ti8C12, together with its electronic properties and chemical activity towards adsorption and activation of CO2 molecule by means of density functional theory. Our results suggest that the CO2 molecule is strongly adsorbed and undergoes a significantly high degree of activation onto the Ti8C12 metcar. The migration of charge from titanium metcar to CO2 molecule attributes the high degree of activation of this molecule. In the infrared vibrational spectra for CO2 molecule adsorbed onto Ti8C12, we find a new signal which is absent in the corresponding spectra for gaseous CO2. In addition to adsorption energy, we also estimate the energy barrier for the dissociation of CO2 molecule to CO and O fragments on a Ti8C12 cluster. As a whole, this work reveals the ground state geometry of Ti8C12 metcar and highlights the role of this metcar in CO2 adsorption and activation, which are the key steps in designing potential catalysts for CO2 capture and its conversion to industrially valuable chemicals.

Related Literature

Assembly of large simple 1D and rare polycatenated 3D molecular ladders from T-shaped building blocks containing a new, long N,N′-bidentate ligand

Cheng-Yong Su, Andrea M. Goforth, Mark D. Smith, Hans-Conrad zur Loye

2004-08-20 Communication

DOI: 10.1039/B406126H

The surprisingly beneficial effect of soft donors on the performance of early transition metal olefin polymerisation catalysts

Daniel C. H. Oakes, Brian S. Kimberley, Vernon C. Gibson, David J. Jones, Andrew J. P. White, David J. Williams

2004-08-23 Communication

DOI: 10.1039/B409870F

Synthesis and electropolymerization of novel oligothiophene-functionalized perylene bisimides

Chang-Cheng You, Chantu R. Saha-Möller, Frank Würthner

2004-08-06 Communication

DOI: 10.1039/B407551J

Highly efficient epoxidation method of olefins with hydrogen peroxide as terminal oxidant, bicarbonate as a co-catalyst and oxodiperoxo molybdenum(vi) complex as catalyst

Narottam Gharah, Santu Chakraborty, Alok K. Mukherjee, Ramgopal Bhattacharyya

2004-09-28 Communication

DOI: 10.1039/B408946D

Single-walled carbon nanotubes acquire a specific lectin-affinity through supramolecular wrapping with lactose-appended schizophyllan

Teruaki Hasegawa, Tomohisa Fujisawa, Munenori Numata, Mariko Umeda, Takahiro Matsumoto, Taro Kimura, Shiro Okumura, Kazuo Sakurai, Seiji Shinkai

2004-08-20 Communication

DOI: 10.1039/B407409B

Role of pore curvature on the thermal stability of gold nanoparticles in mesoporous silica

Mangesh T. Bore, Hien N. Pham, Timothy L. Ward, Abhaya K. Datye

2004-10-04 Communication

DOI: 10.1039/B407575G

Chiral amplification by polypeptides and its relevance to prebiotic catalysis

David R. Kelly, Alastair Meek, Stanley M. Roberts

2004-08-25 Communication

DOI: 10.1039/B404379K

Supramolecular isomerism in spin crossover networks with aurophilic interactions

Ana Galet, M. Carmen Muñoz, Víctor Martínez, José Antonio Real

2004-09-07 Communication

DOI: 10.1039/B409974E

Facile deposition of copper-doped diamond-like carbon nanocomposite films by a liquid-phase electrochemical route

Heqing Jiang, Lina Huang, Zhijun Zhang, Tao Xu, Weimin Liu

2004-08-19 Communication

DOI: 10.1039/B408497G

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.