Catalytic hydrogenation of CO 2 over Pt- and Ni-doped graphene: A comparative DFT study

Esrafili, Mehdi D.; Sharifi, Fahimeh; Dinparast, Leila

doi:10.1016/j.jmgm.2017.08.016

Cited by 41 publications

(16 citation statements)

References 63 publications

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“…The vibrational modes of adsorbate were computed explicitly, while the catalyst sheet was fixed (assuming that vibrations of the substrate are negligible). The adsorption energies ( E ads ) of the adsorbed CO 2 , CH 3 OH, and intermediates on g-C 3 N 4 and S-doped g-C 3 N 4 were calculated by the following equation where E A–S , E S , and E A are the total energies of adsorbate–substrate (A–S) complex, substrate (S), and absorbate (A), respectively.…”

Section: Calculation Methodsmentioning

confidence: 99%

DFT Study on Sulfur-Doped g-C₃N₄ Nanosheets as a Photocatalyst for CO₂ Reduction Reaction

et al. 2018

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Graphitic carbon nitride (g-C3N4) can be used as a photocatalyst to reduce CO2. Doping is an efficient strategy for improving the photocatalytic activity and tuning the electronic structure of g-C3N4. The sulfur-doped g-C3N4 (S-doped g-C3N4) as a promising photocatalyst for CO2 reduction was investigated by density functional theory methods. The electronic and optical properties indicate that doping S enhances the catalytic performance of g-C3N4. From the reduction Gibbs free energies, the optimal path for CO2 reduction reaction to CH3OH production catalyzed by S-doped g-C3N4 is CO2 → COOH* → CO → HCO* → HCHO → CH3O* → CH3OH. In comparison with g-C3N4, doping S can alter the rate-determining step and reduce the Gibbs free energy from 1.43 to 1.15 eV. CO2 reduction activity of S-doped g-C3N4 is better than that of g-C3N4, which is in well agreement with the experimental results. Our work provides useful insights into designing nonmetal-doped g-C3N4 for photocatalytic CO2 reduction reactions.

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Section: Calculation Methodsmentioning

confidence: 99%

DFT Study on Sulfur-Doped g-C₃N₄ Nanosheets as a Photocatalyst for CO₂ Reduction Reaction

et al. 2018

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“…It alters the electron distribution (sp 2 hybridization in the core and sp 3 hybridization in the shell) and surface structure of CQDs. [ 37,108,133 ] Nonmetallic dopants improve the quantum yield by lowering the energy gap between the π orbital and the nonbonding ( n ) orbital of carbon. Whereas the metallic dopants modulate the band structure by chelating to the functional groups in the precursors during carbonization or dehydration.…”

Section: Modifications On Cqdsmentioning

confidence: 99%

“…Apart from the above‐described applications of modified CQDs, these systems facilitate Fenton‐like catalysis, [ 100 ] peroxidase‐like catalysis, [ 196 ] and chemical catalysis [ 133 ] as well. The Fenton process can be explained as the transition metal‐mediated decompositions of H 2 O 2 and is a popular strategy for the production of .…”

Section: Applicationsmentioning

confidence: 99%

Doping and Surface Modification of Carbon Quantum Dots for Enhanced Functionalities and Related Applications

John

Nair

2021

Part & Part Syst Charact

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Carbon quantum dots (CQDs) are a unique class of 0D nanomaterials, featured by a graphitic core and shell layers saturated with hydrogen atoms and functional groups. CQDs are prepared through top‐down and bottom‐up strategies from natural and synthetic precursors. CQDs can be modified through chemical (e.g., surface functionalization/passivation, doping, etc.) and physical (e.g., core–shell architecture, composite material blending, etc.) strategies to control their properties. This review highlights the effect of such modifications on the photophysical properties of CQDs, such as photoluminescence (PL), absorbance, and relaxivity. The dependence of PL upon the size, orientation at the edges, surface and edge functionalization, doping, excitation wavelength, concentration, pH, aggregate formation, etc., are summarized along with the supporting theoretical evidence available in the literature. Also, this review outlines the recent advancements, and future prospective of optical (e.g., sensing, bioimaging, and fluorescent ink) and catalytic applications (e.g., photocatalysis and electrocatalysis) of CQDs enhanced through physical and chemical modifications of their structure and composition.

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“…To further investigate the adsorption mechanism of CaO-based adsorbents, density functional theory (DFT) calculations have been widely used to study carbon capture [21][22][23][24]. Ma et al [25] investigated the reaction between CaO/Ca 12 Al 14 O 33 adsorbent and CO 2 in the presence of water vapor and proved that DFT calculations accurately predicted the adsorption results of CaO-based sorbents under different reaction atmospheres.…”

Section: Introductionmentioning

confidence: 99%

Experiments and DFT study on modified CaO-based adsorbents for enhanced CO 2 capture

Li¹,

Wang²,

Feng³

et al. 2021

Comptes Rendus. Chimie

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CaO-based adsorbents for carbon capture represent a promising technology for reducing carbon emission. In this study, we prepare metal oxide-doped multifarious CaO-based adsorbents using the hydration method. We investigate the effect of various working conditions, such as temperature and carbonation time, on different adsorbents in a fixed-bed reactor under multiple carbonationcalcination cycles. We examine the behavior of different metal oxides-doped synthetic adsorbents using density functional theory calculation based on experiments. The results prove that 5 wt% ZrO 2doped adsorbents show excellent CO 2 adsorption efficiency, which reaches up to 38.4% after 20 carbonation-calcination cycles at 700°C with 15 vol% CO 2 . The adsorbents doped with other metal oxides are also useful for CO 2 capture to varying degrees. The adsorption energy of CO 2 molecules on modifiequationed adsorbents is higher than that on pure CaO, especially for Zr, where the adsorption energy reached 2.37 eV. The calculation results are in good agreement with the experimental data.

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Catalytic hydrogenation of CO 2 over Pt- and Ni-doped graphene: A comparative DFT study

Cited by 41 publications

References 63 publications

DFT Study on Sulfur-Doped g-C₃N₄ Nanosheets as a Photocatalyst for CO₂ Reduction Reaction

DFT Study on Sulfur-Doped g-C₃N₄ Nanosheets as a Photocatalyst for CO₂ Reduction Reaction

Doping and Surface Modification of Carbon Quantum Dots for Enhanced Functionalities and Related Applications

Experiments and DFT study on modified CaO-based adsorbents for enhanced CO 2 capture

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Catalytic hydrogenation of CO 2 over Pt- and Ni-doped graphene: A comparative DFT study

Cited by 41 publications

References 63 publications

DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction

DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction

Doping and Surface Modification of Carbon Quantum Dots for Enhanced Functionalities and Related Applications

Experiments and DFT study on modified CaO-based adsorbents for enhanced CO 2 capture

Contact Info

Product

Resources

About

DFT Study on Sulfur-Doped g-C₃N₄ Nanosheets as a Photocatalyst for CO₂ Reduction Reaction

DFT Study on Sulfur-Doped g-C₃N₄ Nanosheets as a Photocatalyst for CO₂ Reduction Reaction