Special Issue "Heterogeneous Catalysis for Energy Conversion"

A special issue of Catalysts (ISSN 2073-4344).

Deadline for manuscript submissions: 31 March 2019

Special Issue Editors

Guest Editor
Dr. Gang Feng

Institute of Applied Chemistry, Department of Chemistry, Nanchang University, No. 999 Xuefu Road, Nanchang 330031, China
Website | E-Mail
Interests: heterogeneous catalysis; theoretical catalysis; surface science; metal-support interaction; zeolites; acid property; pore structure; petrochemicals
Guest Editor
Dr. Supawadee Namuangruk

National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency, Pathumthani, 12120, Thailand
Website | E-Mail
Interests: heterogeneous catalyst; density funcational theory (DFT); photocatalysis; reaction mechanism; electronic structure; dye sensitized solar cell; metal oxide catalyst; zeolite
Guest Editor
Dr. Yan Jiao

School of Chemical Engineering The University of Adelaide, Adelaide SA 5005, Australia
Website | E-Mail
Interests: computational electrochemistry; clean energy; oxygen reduction reaction; hydrogen evolution reaction; CO2 reduction reaction

Special Issue Information

Dear Colleagues,

Energy is indispensable for human beings. Investigation into the conversion of energy via heterogeneous catalysis routes is extremely important for the creation of green, safe and high-efficiency energy systems. These systems include, but are not limited to, the energy from wind, solar, fossil and biomass resources, as well as nuclear. Heterogeneous catalysis could provide an effective way to solve the problems concerning the processes of energy storage, conversion and utilization.

The aim of the present Special Issue is to cover the latest progress and perspectives on the energy conversion process in heterogeneous catalysis. Contributions from all areas of energy-related heterogeneous catalysis, both experiments and theoretical investigations, would be of great interests.

Dr. Gang Feng
Dr. Supawadee Namuangruk
Dr. Yan Jiao
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • energy conversion
  • heterogeneous catalysis
  • surface science
  • electricity power
  • fossil resource
  • biomass
  • photo catalysis
  • solar energy

Published Papers (8 papers)

View options order results:
result details:
Displaying articles 1-8
Export citation of selected articles as:

Research

Open AccessArticle Catalytic Performance of Gold Supported on Mn, Fe and Ni Doped Ceria in the Preferential Oxidation of CO in H2-Rich Stream
Catalysts 2018, 8(10), 469; https://doi.org/10.3390/catal8100469
Received: 9 September 2018 / Revised: 4 October 2018 / Accepted: 15 October 2018 / Published: 18 October 2018
PDF Full-text (5074 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Ceria supported metal catalysts often exhibit high activity in the preferential oxidation (PROX) of CO in H2-rich stream and doping the ceria support with other metals proves to be rather effective in further enhancing their catalytic performance. Therefore, in this work, [...] Read more.
Ceria supported metal catalysts often exhibit high activity in the preferential oxidation (PROX) of CO in H2-rich stream and doping the ceria support with other metals proves to be rather effective in further enhancing their catalytic performance. Therefore, in this work, a series of ceria materials doped with Mn, Fe and Ni (CeM, where M = Mn, Fe and Ni; M/Ce = 1/8) were synthesized by a modified hydrothermal method; with the doped ceria materials (CeM) as the support, various supported gold catalysts (Au/CeM) were prepared by the colloidal deposition method. The influence of metal dopant on the performance of these ceria materials supported with gold catalysts in CO PROX was then investigated in detail with the help of various characterization measures such as N2 sorption, XRD, TEM, Raman spectroscopy, H2-TPR, XPS and XAS. The results indicate that the incorporation of Mn, Fe and Ni metal ions into ceria can remarkably increase the amount of oxygen vacancies in the doped ceria support, which is beneficial for enhancing the reducibility of ceria, the metal-support interaction and the dispersion of gold species. Although the gold catalysts supported on various doped ceria are similar in the size and state of Au nanoparticles, the CO conversions for CO PROX over Au/CeMn, Au/CeFe and Au/CeNi catalysts are 65.6%, 93.0% and 48.2%, respectively, much higher than the value of 33.6% over the undoped Au/CeO2 catalyst at ambient temperature. For CO PROX over the Au/CeNi catalyst, the conversion of CO remains near 100% at 60–130 °C, with a PROX selectivity to CO2 of higher than 50%. The excellent performance of Au/CeNi catalyst can be ascribed to its large amount of oxygen vacancies and high reducibility on account of Ni incorporation. The insight shown in this work helps to clarify the doping effect of other metals on the physicochemical properties of ceria, which is then beneficial to building a structure-performance relation for ceria supported gold catalyst as well as developing a better catalyst for removing trace CO in the hydrogen stream and producing high purity hydrogen. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Graphical abstract

Open AccessArticle H2 Thermal Desorption Spectra on Pt(111): A Density Functional Theory and Kinetic Monte Carlo Simulation Study
Catalysts 2018, 8(10), 450; https://doi.org/10.3390/catal8100450
Received: 30 August 2018 / Revised: 3 October 2018 / Accepted: 10 October 2018 / Published: 12 October 2018
PDF Full-text (2641 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Theoretical investigation of the static and kinetic behaviors of H and H2 on metal surface plays a key role in the development of hydrogenation catalysts and new materials with high H2 storage capacity. Based on the density functional theory (DFT) calculation [...] Read more.
Theoretical investigation of the static and kinetic behaviors of H and H2 on metal surface plays a key role in the development of hydrogenation catalysts and new materials with high H2 storage capacity. Based on the density functional theory (DFT) calculation of H and H2 adsorption on Pt(111), H(a) adatom strongly interacts with surface Pt; while H2 weakly adsorbs on Pt(111). H(a) adatoms stably occupy the face-centered cubic sites on Pt(111) which agrees with the experimental LERS observations. By using kinetic Monte Carlo (kMC) simulation, the qualitative effects of the kinetic parameters on the H2 TDS spectra indicate that the H2 desorption peaks shift to the low temperature with increasing pre-exponential factor and decreasing desorption barrier. Simultaneously, the desorption peaks shift downwards and broaden to two peaks with the increase of the lateral interaction energy among H(a) adatoms. Using the kMC simulation based on DFT calculation, the predicted H2 TDS spectra are well consistent with the experimental ones. It unanimously proves that the two peaks of TDS spectra are derived from the lateral interactions among H(a). This work provides the intrinsic kinetics of H(a) and H2 on Pt(111) at an atomic level, and gives insight into the development of hydrogenation catalysts. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Figure 1

Open AccessArticle Theoretical Study on the Quantum Capacitance Origin of Graphene Cathodes in Lithium Ion Capacitors
Catalysts 2018, 8(10), 444; https://doi.org/10.3390/catal8100444
Received: 4 September 2018 / Revised: 30 September 2018 / Accepted: 3 October 2018 / Published: 11 October 2018
PDF Full-text (4575 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Quantum capacitance (QC) is a very important character of the graphene cathode in lithium ion capacitors (LIC), which is a novel kind of electrochemical energy conversion and storage device. However, the QC electronic origin of the graphene cathode, which will affect the electrochemical [...] Read more.
Quantum capacitance (QC) is a very important character of the graphene cathode in lithium ion capacitors (LIC), which is a novel kind of electrochemical energy conversion and storage device. However, the QC electronic origin of the graphene cathode, which will affect the electrochemical reaction at the electrode/electrolyte interface, is still unclear. In this article, the QC of various kinds of graphene cathode is investigated systematically by DFT calculation. It was found that the value and origin of QC strongly depend on the defects and alien atoms of graphene. Graphene with pentagon defects possesses a higher QC than pristine graphene due to the contribution from the electronic states localized at the carbon pentagon. The introduction of graphitic B can contribute to QC, while graphitic N and P does not work in the voltage range of the LIC cathode. Single vacant defect graphene and pyrrolic N-doped graphene demonstrate very high QC due to the presence of states associated with the σ orbital of unbonded carbon atoms. However, pyridinic graphene shows an even higher QC because of the states from the N atom. For the residual O in graphene, its QC mainly originated from the pz states of carbon atoms and the effect of O, especially the O in bridged oxygen functional group (–COC–), is very limited. These results provide new insight into further study of the catalytic behavior and the design of a high performance graphene cathode for LIC. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Figure 1

Open AccessArticle Straightforward Design for Phenoxy-Imine Catalytic Activity in Ethylene Polymerization: Theoretical Prediction
Catalysts 2018, 8(10), 422; https://doi.org/10.3390/catal8100422
Received: 4 September 2018 / Revised: 25 September 2018 / Accepted: 25 September 2018 / Published: 28 September 2018
PDF Full-text (1808 KB) | HTML Full-text | XML Full-text
Abstract
The quantitative structure-activity relationship (QSAR) of 18 Ti-phenoxy-imine (FI-Ti)-based catalysts was investigated to clarify the role of the structural properties of the catalysts in polyethylene polymerization activity. The electronic properties of the FI-Ti catalysts were analyzed based on density functional theory with the [...] Read more.
The quantitative structure-activity relationship (QSAR) of 18 Ti-phenoxy-imine (FI-Ti)-based catalysts was investigated to clarify the role of the structural properties of the catalysts in polyethylene polymerization activity. The electronic properties of the FI-Ti catalysts were analyzed based on density functional theory with the M06L/6-31G** and LANL2DZ basis functions. The analysis results of the QSAR equation with a genetic algorithm showed that the polyethylene catalytic activity mainly depended on the highest occupied molecular orbital energy level and the total charge of the substituent group on phenylimine ring. The QSAR models showed good predictive ability (R2) and R2 cross validation (R2cv) values of greater than 0.927. The design concept is “head-hat”, where the hats are the phenoxy-imine substituents, and the heads are the transition metals. Thus, for the newly designed series, the phenoxy-imine substituents still remained, while the Ti metal was replaced by Zr or Ni transition metals, entitled FI-Zr and FI-Ni, respectively. Consequently, their polyethylene polymerization activities were predicted based on the obtained QSAR of the FI-Ti models, and it is noteworthy that the FI-Ni metallocene catalysts tend to increase the polyethylene catalytic activity more than that of FI-Zr complexes. Therefore, the new designs of the FI-Ni series are proposed as candidate catalysts for polyethylene polymerization, with their predicted activities in the range of 35,000–48,000 kg(PE)/mol(Cat.)·MPa·h. This combined density functional theory and QSAR analysis is useful and straightforward for molecular design or catalyst screening, especially in industrial research. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Graphical abstract

Open AccessArticle Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System
Catalysts 2018, 8(9), 381; https://doi.org/10.3390/catal8090381
Received: 6 August 2018 / Revised: 25 August 2018 / Accepted: 3 September 2018 / Published: 7 September 2018
PDF Full-text (1216 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Heavy oil will likely dominate the future energy market. Nevertheless, processing heavy oils using conventional technologies has to face the problems of high hydrogen partial pressure and catalyst deactivation. Our previous work reported a novel method to upgrade heavy oil using hydrogen non-thermal [...] Read more.
Heavy oil will likely dominate the future energy market. Nevertheless, processing heavy oils using conventional technologies has to face the problems of high hydrogen partial pressure and catalyst deactivation. Our previous work reported a novel method to upgrade heavy oil using hydrogen non-thermal plasma under atmospheric pressure without a catalyst. However, the plasma-driven catalytic hydrogenation mechanism is still ambiguous. In this work, we investigated the intrinsic mechanism of hydrogenating heavy oil in a plasma-driven catalytic system based on density functional theory (DFT) calculations. Two model compounds, toluene and 4-ethyltoluene have been chosen to represent heavy oil, respectively; a hydrogen atom and ethyl radical have been chosen to represent the high reactivity species generated by plasma, respectively. DFT study results indicate that toluene is easily hydrogenated by hydrogen atoms, but hard to hydrocrack into benzene and methane; small radicals, like ethyl radicals, are prone to attach to the carbon atoms in aromatic rings, which is interpreted as the reason for the increased substitution index of trap oil. The present work investigated the hydrogenation mechanism of heavy oil in a plasma-driven catalytic system, both thermodynamically and kinetically. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Figure 1

Open AccessArticle Carbon Self-Doped Carbon Nitride Nanosheets with Enhanced Visible-Light Photocatalytic Hydrogen Production
Catalysts 2018, 8(9), 366; https://doi.org/10.3390/catal8090366
Received: 29 July 2018 / Revised: 26 August 2018 / Accepted: 27 August 2018 / Published: 29 August 2018
Cited by 1 | PDF Full-text (3575 KB) | HTML Full-text | XML Full-text
Abstract
In this study, we prepared carbon self-doped carbon nitride nanosheets through a glucose synergic co-condensation method. In the carbon self-doped structure, the N atoms in the triazine rings were substituted by C atoms, resulting in enhanced visible-light photocatalytic hydrogen production, which is three-times [...] Read more.
In this study, we prepared carbon self-doped carbon nitride nanosheets through a glucose synergic co-condensation method. In the carbon self-doped structure, the N atoms in the triazine rings were substituted by C atoms, resulting in enhanced visible-light photocatalytic hydrogen production, which is three-times higher than that of bulk carbon nitride. The enhanced photocatalytic hydrogen production was attributed to the higher charge-carrier transfer rate and widened light absorption range of the carbon nitride nanosheets after carbon self-doping. Thus, this work highlights the importance of carbon self-doping for improving the photocatalytic performance. Meanwhile, it provides a feasible method for the preparation of carbon self-doped carbon nitride without destroying the 2D conjugated backbone structures. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Graphical abstract

Open AccessArticle The Activation of Methane on Ru, Rh, and Pd Decorated Carbon Nanotube and Boron Nitride Nanotube: A DFT Study
Catalysts 2018, 8(5), 190; https://doi.org/10.3390/catal8050190
Received: 10 April 2018 / Revised: 28 April 2018 / Accepted: 30 April 2018 / Published: 4 May 2018
Cited by 1 | PDF Full-text (22299 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Methane decomposition catalyzed by an Ru, Rh, or Pd atom supported on a carbon or boron nitride nanotubes was analyzed by means of the density functional theory with the M06-L hybrid functional. The results suggested that the dissociative reaction of methane was a [...] Read more.
Methane decomposition catalyzed by an Ru, Rh, or Pd atom supported on a carbon or boron nitride nanotubes was analyzed by means of the density functional theory with the M06-L hybrid functional. The results suggested that the dissociative reaction of methane was a single-step mechanism. Based on the calculated activation energy, the Ru-decorated carbon nanotube showed superior catalytic activity with an activation barrier of 14.5 kcal mol−1, followed by the Rh-decorated carbon nanotube (18.1 kcal mol−1) and the Pd-decorated carbon nanotube (25.6 kcal mol−1). The catalytic performances of metals supported on a boron nitride nanotube were better than those on a carbon nanotube. The total activation barrier for the Ru, Rh, and Pd atoms on boron nitride nanotube was 10.2, 14.0, and 20.5 kcal mol−1, respectively. Dissociative adsorption complexes on the Ru–boron nitride nanotube were the most stable. The anionic state of the supported metal atom was responsible for decreasing the activation energy of methane decomposition. Our finding provides a crucial point for further investigation. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Graphical abstract

Open AccessArticle Synthesis and Characterization of CNT/TiO2/ZnO Composites with High Photocatalytic Performance
Catalysts 2018, 8(4), 151; https://doi.org/10.3390/catal8040151
Received: 26 March 2018 / Revised: 26 March 2018 / Accepted: 6 April 2018 / Published: 9 April 2018
Cited by 2 | PDF Full-text (1358 KB) | HTML Full-text | XML Full-text
Abstract
Novel carbon nanotubes (CNTs)/titanium dioxide (TiO2)/zinc oxide (ZnO) composites have been successfully synthesized via a two-step solution method using titanyl sulfate as the titanium precursor. Its structural performances were researched by various characterization methods, such as X-ray powder diffraction (XRD), scanning [...] Read more.
Novel carbon nanotubes (CNTs)/titanium dioxide (TiO2)/zinc oxide (ZnO) composites have been successfully synthesized via a two-step solution method using titanyl sulfate as the titanium precursor. Its structural performances were researched by various characterization methods, such as X-ray powder diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and UV-vis diffuse reflectance spectroscopy (UV-vis DRS). The performance of the composites was tested by degrading rhodamine B (RhB) under UV-vis illumination and found to strongly rely on the content of ZnO. The experimental results showed that the CNT/TiO2/ZnO-90 wt % expressed more outstanding photocatalytic performance compared to the corresponding binary composites and the CNT/TiO2/ZnO-85 wt %, CNT/TiO2/ZnO-95 wt % materials. The improved photocatalytic activity was attributed to synergistic effect of CNT, TiO2 and ZnO, in which ZnO can absorb photons to produce electrons and holes, whereas TiO2 and CNT can reduce the electron-hole recombination. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Figures

Graphical abstract

Catalysts EISSN 2073-4344 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top