Submit to Catalysts Review for Catalysts Propose a Special Issue

Journal Menu

Journal Browser

Heterogeneous Catalysis for Energy Conversion

Print Special Issue Flyer
Special Issue Editors
Special Issue Information
Keywords
Benefits of Publishing in a Special Issue
Published Papers

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Catalysis for Sustainable Energy".

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 65199

Share This Special Issue

Special Issue Editors

Dr. Gang Feng

E-Mail Website
Guest Editor

Institute of Applied Chemistry, Department of Chemistry, Nanchang University, No. 999 Xuefu Road, Nanchang 330031, China
Interests: heterogeneous catalysis; theoretical catalysis; surface science; metal-support interaction; zeolites; acid property; pore structure; petrochemicals

Dr. Supawadee Namuangruk

E-Mail Website
Guest Editor

National Nanotechnology Center, National Science and Technology Development Agency (NSTDA), Pathum Thani, Thailand
Interests: heterogeneous catalyst; density funcational theory (DFT); photocatalysis; reaction mechanism; electronic structure; dye sensitized solar cell; metal oxide catalyst; zeolite
Special Issues, Collections and Topics in MDPI journals

Dr. Yan Jiao

E-Mail Website
Guest Editor

School of Chemical Engineering The University of Adelaide, Adelaide SA 5005, Australia
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 submissions that pass pre-check are 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 2200 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

Benefits of Publishing in a Special Issue

Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (12 papers)

Download All Papers

Order results

Result details

Show export options Show export options

Select all

Export citation of selected articles as:

Research

Jump to: Review

14 pages, 2961 KiB

Open AccessArticle

Co and Ni Incorporated γ-Al₂O₃ (110) Surface: A Density Functional Theory Study

by Huaxi Li, Liu Shi, Chengkai Jin, Runping Ye and Rongbin Zhang

Catalysts 2022, 12(2), 111; https://doi.org/10.3390/catal12020111 - 18 Jan 2022

Cited by 4 | Viewed by 3116

Abstract

Investigation into the state and mechanisms of the active metal substitution into the γ-Al₂O₃ support is the basis for design of many catalysts. Periodic density functional theory (DFT) +U calculations were used to investigate the surface properties of transition metals Co³⁺ and Ni³⁺ cations substitute for the Al³⁺ cations of γ-Al₂O₃ (110) surface. It was found that the substitution energy of one Al³⁺ substituted by Co³⁺ and Ni³⁺ are −61 and −57 kJ/mol, respectively. The Co and Ni preferentially substitute the tetrahedral Al sites instead of the octahedral Al sites. Using thermodynamics, the Al atoms in the top layer of γ-Al₂O₃ (110) can be 100% substituted by Co and Ni. Ni is easier to substitute the Al atom than Co. There is no obvious structural distortion that occurs after Co and Ni substituted all the top layer Al atoms. While the band gaps of the substituted surface become narrower, resulting in the increase of surface Lewis acidity. In addition, the oxygen vacancy formation energies of the Co and Ni substituted surface are 268 and 53 kJ/mol, respectively. The results provide interface structure and physical chemistry properties of metal-doped catalysts. Full article

(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)

► Show Figures

Graphical abstract

19 pages, 4875 KiB

Open AccessArticle

The Study of C₃H₆ Impact on Selective Catalytic Reduction by Ammonia (NH₃-SCR) Performance over Cu-SAPO-34 Catalysts

by Yingfeng Duan, Lina Wang, Yagang Zhang, Wei Du and Yating Zhang

Catalysts 2021, 11(11), 1327; https://doi.org/10.3390/catal11111327 - 31 Oct 2021

Cited by 8 | Viewed by 2167

Abstract

In present work, the catalytic performance of Cu-SAPO-34 catalysts with or without propylene during the NH₃-SCR process was conducted, and it was found that the de-NO_x activity decreased during low temperature ranges (<350 °C), but obviously improved within the range of high temperatures (>350 °C) in the presence of propylene. The XRD, BET, TG, NH₃-TPD, NO_x-TPD, in situ DRIFTS and gas-switch experiments were performed to explore the propylene effect on the structure and performance of Cu-SAPO-34 catalysts. The bulk characterization and TG results revealed that neither coke deposition nor the variation of structure and physical properties of catalysts were observed after C₃H₆ treatment. Generally speaking, at the low temperatures (<350 °C), active Cu²⁺ species could be occupied by propylene, which inhibited the adsorption and oxidation of NO_x species, confining the SCR reaction rate and causing the deactivation of Cu-SAPO-34 catalysts. However, with the increase of reaction temperatures, the occupied Cu²⁺ sites would be recovered and sequentially participate into the NH₃-SCR reaction. Additionally, C₃H₆-SCR reaction also showed the synergetic contribution to the improvement of NO_x conversion at high temperature (>350 °C). Full article

(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)

► Show Figures

Graphical abstract

18 pages, 5074 KiB

Open AccessArticle

Catalytic Performance of Gold Supported on Mn, Fe and Ni Doped Ceria in the Preferential Oxidation of CO in H₂-Rich Stream

by Shuna Li, Huaqing Zhu, Zhangfeng Qin, Yagang Zhang, Guofu Wang, Zhiwei Wu, Weibin Fan and Jianguo Wang

Catalysts 2018, 8(10), 469; https://doi.org/10.3390/catal8100469 - 18 Oct 2018

Cited by 10 | Viewed by 4011

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, 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)

► Show Figures

Graphical abstract

14 pages, 2641 KiB

Open AccessArticle

H₂ Thermal Desorption Spectra on Pt(111): A Density Functional Theory and Kinetic Monte Carlo Simulation Study

by Caoming Yu, Fang Wang, Yunlei Zhang, Leihong Zhao, Botao Teng, Maohong Fan and Xiaona Liu

Catalysts 2018, 8(10), 450; https://doi.org/10.3390/catal8100450 - 12 Oct 2018

Cited by 15 | Viewed by 5330

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 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)

► Show Figures

Figure 1

14 pages, 4575 KiB

Open AccessArticle

Theoretical Study on the Quantum Capacitance Origin of Graphene Cathodes in Lithium Ion Capacitors

by Fangyuan Su, Li Huo, Qingqiang Kong, Lijing Xie and Chengmeng Chen

Catalysts 2018, 8(10), 444; https://doi.org/10.3390/catal8100444 - 11 Oct 2018

Cited by 22 | Viewed by 5061

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 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 p_z 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)

► Show Figures

Figure 1

15 pages, 1808 KiB

Open AccessArticle

Straightforward Design for Phenoxy-Imine Catalytic Activity in Ethylene Polymerization: Theoretical Prediction

by Pongsakorn Chasing, Phornphimon Maitarad, Hongmin Wu, Dengsong Zhang, Liyi Shi and Vinich Promarak

Catalysts 2018, 8(10), 422; https://doi.org/10.3390/catal8100422 - 28 Sep 2018

Cited by 7 | Viewed by 4302

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 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 (R²_cv) 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)

► Show Figures

Graphical abstract

9 pages, 1216 KiB

Open AccessArticle

Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System

by Haigang Hao, Pengfei Lian, Juhui Gong and Rui Gao

Catalysts 2018, 8(9), 381; https://doi.org/10.3390/catal8090381 - 7 Sep 2018

Cited by 10 | Viewed by 4733

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 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)

► Show Figures

Figure 1

12 pages, 3575 KiB

Open AccessArticle

Carbon Self-Doped Carbon Nitride Nanosheets with Enhanced Visible-Light Photocatalytic Hydrogen Production

by Hongwei Wang, Guiqing Huang, Zhiwei Chen and Weibing Li

Catalysts 2018, 8(9), 366; https://doi.org/10.3390/catal8090366 - 29 Aug 2018

Cited by 21 | Viewed by 4561

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 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)

► Show Figures

Graphical abstract

10 pages, 22299 KiB

Open AccessArticle

The Activation of Methane on Ru, Rh, and Pd Decorated Carbon Nanotube and Boron Nitride Nanotube: A DFT Study

by Bundet Boekfa, Piti Treesukol, Yuwanda Injongkol, Thana Maihom, Phornphimon Maitarad and Jumras Limtrakul

Catalysts 2018, 8(5), 190; https://doi.org/10.3390/catal8050190 - 4 May 2018

Cited by 14 | Viewed by 5937

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 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)

► Show Figures

Graphical abstract

6 pages, 1358 KiB

Open AccessArticle

Synthesis and Characterization of CNT/TiO₂/ZnO Composites with High Photocatalytic Performance

by Yanzhen Huang, Rongkai Li, Dongping Chen, Xinling Hu, Pengxin Chen, Zhibin Chen and Dongxu Li

Catalysts 2018, 8(4), 151; https://doi.org/10.3390/catal8040151 - 9 Apr 2018

Cited by 33 | Viewed by 10958

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 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)

► Show Figures

Graphical abstract

Review

Jump to: Research

22 pages, 3962 KiB

Open AccessReview

CeO₂-Based Heterogeneous Catalysts in Dry Reforming Methane and Steam Reforming Methane: A Short Review

by Wan Nabilah Manan, Wan Nor Roslam Wan Isahak and Zahira Yaakob

Catalysts 2022, 12(5), 452; https://doi.org/10.3390/catal12050452 - 19 Apr 2022

Cited by 33 | Viewed by 5370

Abstract

Transitioning to lower carbon energy and environment sustainability requires a reduction in greenhouse gases such as carbon dioxide (CO₂) and methane (CH₄) that contribute to global warming. One of the most actively studied rare earth metal catalysts is cerium oxide (CeO₂) which produces remarkable improvements in catalysts in dry reforming methane. This paper reviews the management of CO₂ emissions and the recent advent and trends in bimetallic catalyst development utilizing CeO₂ in dry reforming methane (DRM) and steam reforming methane (SRM) from 2015 to 2021 as a way to reduce greenhouse gas emissions. This paper focus on the identification of key trends in catalyst preparation using CeO₂ and the effectiveness of the catalysts formulated. Full article

(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)

► Show Figures

Figure 1

25 pages, 11745 KiB

Open AccessReview

Hierarchical Nanostructured Photocatalysts for CO₂ Photoreduction

by Chaitanya Hiragond, Shahzad Ali, Saurav Sorcar and Su-Il In

Catalysts 2019, 9(4), 370; https://doi.org/10.3390/catal9040370 - 19 Apr 2019

Cited by 56 | Viewed by 7872

Abstract

Practical implementation of CO₂ photoreduction technologies requires low-cost, highly efficient, and robust photocatalysts. High surface area photocatalysts are notable in that they offer abundant active sites and enhanced light harvesting. Here we summarize the progress in CO₂ photoreduction with respect to [...] Read more.

(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)

► Show Figures

Journal Menu

Journal Browser

Heterogeneous Catalysis for Energy Conversion

Share This Special Issue

Special Issue Editors

Special Issue Information

Keywords

Benefits of Publishing in a Special Issue

Published Papers (12 papers)

Research

Review

Further Information

Guidelines

MDPI Initiatives

Follow MDPI