DBD Plasma Combined with Different Foam Metal Electrodes for CO2 Decomposition: Experimental Results and DFT Validations

In the last few years, due to the large amount of greenhouse gas emissions causing environmental issue like global warming, methods for the full consumption and utilization of greenhouse gases such as carbon dioxide (CO2) have attracted great attention. In this study, a packed-bed dielectric barrier discharge (DBD) coaxial reactor has been developed and applied to split CO2 into industrial fuel carbon monoxide (CO). Different packing materials (foam Fe, Al, and Ti) were placed into the discharge gap of the DBD reactor, and then CO2 conversion was investigated. The effects of power, flow velocity, and other discharge characteristics of CO2 conversion were studied to understand the influence of the filling catalysts on CO2 splitting. Experimental results showed that the filling of foam metals in the reactor caused changes in discharge characteristics and discharge patterns, from the original filamentary discharge to the current filamentary discharge as well as surface discharge. Compared with the maximum CO2 conversion of 21.15% and energy efficiency of 3.92% in the reaction tube without the foam metal materials, a maximum CO2 decomposition rate of 44.84%, 44.02%, and 46.61% and energy efficiency of 6.86%, 6.19%, and 8.85% were obtained in the reaction tubes packed with foam Fe, Al, and Ti, respectively. The CO2 conversion rate for reaction tubes filled with the foam metal materials was clearly enhanced compared to the non-packed tubes. It could be seen that the foam Ti had the best CO2 decomposition rate among the three foam metals. Furthermore, we used density functional theory to further verify the experimental results. The results indicated that CO2 adsorption had a lower activation energy barrier on the foam Ti surface. The theoretical calculation was consistent with the experimental results, which better explain the mechanism of CO2 decomposition.

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Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations

The Journal of Chemical Physics ◽

10.1063/1.1419062 ◽

2002 ◽

Vol 116 (5) ◽

pp. 2011-2015 ◽

Cited By ~ 38

Author(s):

U. Bergmann ◽

J. Bendix ◽

P. Glatzel ◽

H. B. Gray ◽

S. P. Cramer

Keyword(s):

Single Crystal ◽

Density Functional Calculations ◽

Density Functional ◽

Experimental Results ◽

X Ray

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Practical and Theoretical Study on the Inhibitory Influences of New Azomethine Derivatives Containing an 8-Hydroxyquinoline Moiety for the Corrosion of Carbon Steel in 1 M HCl

Oriental Journal Of Chemistry ◽

10.13005/ojc/340643 ◽

2018 ◽

Vol 34 (6) ◽

pp. 3016-3029 ◽

Cited By ~ 7

Author(s):

A. El-Yaktini ◽

A. Lachiri ◽

M. El-Faydy ◽

F. Benhiba ◽

H. Zarrok ◽

...

Keyword(s):

Carbon Steel ◽

Density Functional ◽

Electrochemical Impedance ◽

Density Functional Theory Method ◽

Steel Corrosion ◽

Experimental Results ◽

Chemical Parameters ◽

Functional Theory ◽

The Density Functional Theory ◽

Inhibition Ability

The inhibition ability of a new Azomethine derivatives containing the 8-hydroxyquinoline (BDHQ and MDHQ) towards carbon steel corrosion in HCl solution was studied at various concentrations and temperatures using weight loss, polarization curves and electrochemical impedance spectroscopy (EIS) methods. The experimental results reveal that BDHQ and MDHQ are efficient mixed type corrosion inhibitors, and their inhibition efficiencies increase with increasing concentration. The adsorption of these inhibitors on mild steel surface obeys Langmuir isotherm. Quantum chemical parameters are calculated using the Density Functional Theory method (DFT) and Monte Carlo simulations. Correlation between theoretical and experimental results is discussed.

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Five Regioisomers of Dimethyl Dodecahedrane Derivatives: A Hybrid DFT B3LYP Study

Journal of Chemistry ◽

10.1155/2017/5494038 ◽

2017 ◽

Vol 2017 ◽

pp. 1-7

Author(s):

Seol Lee ◽

YongJae Cho ◽

Kee Hag Lee

Keyword(s):

Chemical Reactions ◽

Steric Hindrance ◽

Density Functional ◽

Experimental Results ◽

Crucial Effect ◽

Electrophilic Reagents ◽

Hybrid Density Functional

The hybrid density functional (B3LYP/6-31G(d, p)) method was used to understand why 1,2-dimethyl dodecahedrane has not been reported yet. From the direct dimethyl substitution of the dodecahedrane cage, we could have five C20H18(CH3)2 derivatives which were geometrically optimized without constraints. The results suggest that 1,16-dimethyl dodecahedrane derivative is the most stable, whereas the 1,2-dimethyl derivative is the most unstable; this implies that the distortion due to steric hindrance interactions would be a crucial effect on the relative energies of the dimethyl dodecahedranes. It would be disadvantaged thermodynamically for 1,2-dimethyl derivative that, in the experimental results, was not synthesized yet. The LUMO of each of the derivatives was equivalently delocalized over the void within the cage, implying that dimethyl derivatives are able to encapsulate atoms at the center of the cage. The HOMO was limitedly delocalized on the cage. The characteristics of the HOMO of derivatives show three patterns, implying that each derivative might undergo one of three entirely different sets of characteristic chemical reactions with electrophilic reagents.

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Uncovering Radiation Chemistry in the Solid State Through Periodic Density-Functional Calculations: Confrontation with Experimental Results and Beyond

Applications of EPR in Radiation Research ◽

10.1007/978-3-319-09216-4_18 ◽

2014 ◽

pp. 667-702 ◽

Cited By ~ 1

Author(s):

Ewald Pauwels

Keyword(s):

Solid State ◽

Density Functional Calculations ◽

Density Functional ◽

Radiation Chemistry ◽

Experimental Results

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EFFECT OF HEATING CONTROL STRATEGIES ON GREENHOUSE ENERGY EFFICIENCY: EXPERIMENTAL RESULTS AND MODELING

Transactions of the ASABE ◽

10.13031/2013.20232 ◽

2006 ◽

Vol 49 (1) ◽

pp. 143-155 ◽

Cited By ~ 6

Author(s):

A. Perdigones ◽

J. L. García ◽

M. Pastor ◽

R. M. Benavente ◽

L. Luna ◽

...

Keyword(s):

Energy Efficiency ◽

Control Strategies ◽

Experimental Results

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Improving the Energy Efficiency of CO2 Conversion in Nonequilibrium Plasmas through Pulsing

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b02362 ◽

2019 ◽

Vol 123 (29) ◽

pp. 17650-17665 ◽

Cited By ~ 9

Author(s):

Vincent Vermeiren ◽

Annemie Bogaerts

Keyword(s):

Energy Efficiency ◽

Co2 Conversion ◽

Nonequilibrium Plasmas

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Lighting Control Including Daylight and Energy Efficiency Improvements Analysis

Energies ◽

10.3390/en11082166 ◽

2018 ◽

Vol 11 (8) ◽

pp. 2166 ◽

Cited By ~ 20

Author(s):

Aniela Kaminska ◽

Andrzej Ożadowicz

Keyword(s):

Energy Efficiency ◽

Energy Consumption ◽

Energy Savings ◽

Residential Buildings ◽

Experimental Tests ◽

Experimental Results ◽

Automation System ◽

Building Automation ◽

Total Energy Consumption ◽

Lighting Control

Energy used for lighting is one of the major components of total energy consumption in buildings. Nowadays, buildings have a great potential to reduce their energy consumption, but to achieve this purpose additional efforts are indispensable. In this study, the need for energy savings evaluation before the implementation of lighting control algorithms for a specified building is highlighted. Therefore, experimental tests have been carried out in a university building with laboratories and other rooms, equipped with KNX building automation system. A dimmable control strategy has been investigated, dependent on daylight illuminance. Moreover, a relationship between external and internal daylight illuminance levels has been evaluated as well. Based on the experimental results, the authors proposed a method for the rough estimation of electrical energy savings. Since, according to the EN 15232 standard, Building Automation and Control Systems (BACS) play an important role in buildings’ energy efficiency improvements, the BACS efficiency factors from this standard have been used to verify the experimental results presented in the paper. The potential to reduce energy consumption from lighting in non-residential buildings by 28% for offices and 24% for educational buildings has been confirmed, but its dependence on specific building parameters has been discussed as well.

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Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces

Dalton Transactions ◽

10.1039/d0dt00754d ◽

2020 ◽

Vol 49 (25) ◽

pp. 8478-8497 ◽

Cited By ~ 1

Author(s):

Michael D. Higham ◽

Matthew G. Quesne ◽

C. Richard A. Catlow

Keyword(s):

Reaction Mechanism ◽

Density Functional ◽

Co2 Conversion ◽

Density Functional Methods ◽

Functional Methods

Density functional methods are applied to explore the reaction mechanism for CO2 hydrogenation to methanol over low-index Cu surfaces, namely Cu(110) and Cu(100).

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