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Catalysts
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Catalysts in Carbon-Based Energy Materials: Experimental and Computational Aspects
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Catalysts in Carbon-Based Energy Materials: Experimental and Computational Aspects

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Catalytic Materials".

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 12156

Special Issue Editors

Dr. Kunal Mondal

E-Mail Website
Guest Editor
1. Materials Science and Engineering Department, Idaho National Laboratory, Idaho Falls, ID 83415, USA
2. Affiliate Faculty & Allied Graduate Faculty, Department of Civil & Environmental Engineering, Idaho State University, Pocatello, ID 83209, USA
Interests: nano-food technology; food nutrition; food safety; biomaterials; biosensor
Special Issues, Collections and Topics in MDPI journals
Dr. Gorakh M. Pawar

E-Mail Website
Guest Editor
Materials Science and Engineering Department, Idaho National Laboratory, Idaho Falls, ID 83415, USA
Interests: catalysis; energy storage systems; polymeric materials; multiscale computational material science; material characterization; molecular dynamics simulations; ab initio molecular dynamics simulations; density functional theory simulations

Special Issue Information

Dear Colleagues,

Carbon and carbon-based materials are ubiquitous and find applications in a spectrum of research activities including catalysis, energy storage systems, microelectronics, and polymeric material systems. With unprecedented operational and performance requirements of various emerging applications, it is important to design energy-efficient processes with a refined control over the reactions/kinetic pathways, and catalysts are one of the important materials to meet such objectives.

This Special Issue is focused on “Catalysts in Carbon-Based Energy Materials: Experimental and Computational Aspects”, with the aim to present cutting-edge and innovative scientific advancements in this field. In particular, we solicit research papers that are significantly advancing the state-of-the-art of the current experimental and/or computational methods, thus providing unprecedented insights in catalytic processes/reactions in carbon-based energy materials. Further, applications of catalysts in carbon-based energy materials are welcome to this Special Issue.

Dr. Kunal Mondal
Dr. Gorakh M. Pawar
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

  • catalyst
  • carbon-based energy materials
  • computational material science
  • molecular dynamics simulations
  • ab initio molecular dynamics simulations
  • density functional theory simulations

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Published Papers (3 papers)

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Research

15 pages, 4299 KiB  
Article
Synthesis and Characterization of Cobalt and Nitrogen Co-Doped Peat-Derived Carbon Catalysts for Oxygen Reduction in Acidic Media
by Rutha Jäger, Patrick Teppor, Maarja Paalo, Meelis Härmas, Anu Adamson, Olga Volobujeva, Eneli Härk, Zdravko Kochovski, Tavo Romann, Riinu Härmas, Jaan Aruväli, Arvo Kikas and Enn Lust
Catalysts 2021, 11(6), 715; https://doi.org/10.3390/catal11060715 - 8 Jun 2021
Cited by 9 | Viewed by 2687
Abstract
In this study, several peat-derived carbons (PDC) were synthesized using various carbonization protocols. It was found that depending on the carbonization method, carbons with very different surface morphologies, elemental compositions, porosities, and oxygen reduction reaction (ORR) activities were obtained. Five carbons were used [...] Read more.
In this study, several peat-derived carbons (PDC) were synthesized using various carbonization protocols. It was found that depending on the carbonization method, carbons with very different surface morphologies, elemental compositions, porosities, and oxygen reduction reaction (ORR) activities were obtained. Five carbons were used as carbon supports to synthesize Co-N/PDC catalysts, and five different ORR catalysts were acquired. The surface analysis revealed that a higher nitrogen content, number of surface oxide defects, and higher specific surface area lead to higher ORR activity of the Co-N/PDC catalysts in acidic solution. The catalyst Co-N/C-2(ZnCl2), which was synthesized from ZnCl2-activated and pyrolyzed peat, showed the highest ORR activity in both rotating disk electrode and polymer electrolyte membrane fuel cell tests. A maximum power density value of 210 mW cm−2 has been obtained. The results of this study indicate that PDCs are promising candidates for the synthesis of active non-platinum group metal type catalysts. Full article
(This article belongs to the Special Issue Catalysts in Carbon-Based Energy Materials: Experimental and Computational Aspects)
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12 pages, 2906 KiB  
Article
Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface
by Malgorzata Kowalik, Md Jamil Hossain, Aditya Lele, Wenbo Zhu, Riju Banerjee, Tomotaroh Granzier-Nakajima, Mauricio Terrones, Eric W. Hudson and Adri C. T. van Duin
Catalysts 2021, 11(2), 208; https://doi.org/10.3390/catal11020208 - 4 Feb 2021
Cited by 11 | Viewed by 3704
Abstract
Molecular insights into graphene-catalyst surface interactions can provide useful information for the efficient design of copper current collectors with graphitic anode interfaces. As graphene bending can affect the local electron density, it should reflect its local reactivity as well. Using ReaxFF reactive molecular [...] Read more.
Molecular insights into graphene-catalyst surface interactions can provide useful information for the efficient design of copper current collectors with graphitic anode interfaces. As graphene bending can affect the local electron density, it should reflect its local reactivity as well. Using ReaxFF reactive molecular simulations, we have investigated the possible bending of graphene in vacuum and near copper surfaces. We describe the energy cost for graphene bending and the binding energy with hydrogen and copper with two different ReaxFF parameter sets, demonstrating the relevance of using the more recently developed ReaxFF parameter sets for graphene properties. Moreover, the draping angle at copper step edges obtained from our atomistic simulations is in good agreement with the draping angle determined from experimental measurements, thus validating the ReaxFF results. Full article
(This article belongs to the Special Issue Catalysts in Carbon-Based Energy Materials: Experimental and Computational Aspects)
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15 pages, 2673 KiB  
Article
Influence of Nickel Loading on Reduced Graphene Oxide-Based Nickel Catalysts for the Hydrogenation of Carbon Dioxide to Methane
by Nur Diyan Mohd Ridzuan, Maizatul Shima Shaharun, Kah Mun Lee, Israf Ud Din and Poppy Puspitasari
Catalysts 2020, 10(5), 471; https://doi.org/10.3390/catal10050471 - 25 Apr 2020
Cited by 30 | Viewed by 5056
Abstract
In this study, a series of novel nickel catalysts supported on reduced graphene oxide nanosheets (Ni/rGO) with Ni loadings of 10, 15 and 20 wt% were successfully synthesized via the incipient wetness impregnation method. The physicochemical properties of the catalysts and rGO support [...] Read more.
In this study, a series of novel nickel catalysts supported on reduced graphene oxide nanosheets (Ni/rGO) with Ni loadings of 10, 15 and 20 wt% were successfully synthesized via the incipient wetness impregnation method. The physicochemical properties of the catalysts and rGO support were thoroughly characterized by thermogravimetric analyser, X-ray diffraction, fourier-transform infrared spectroscopy, Raman spectroscopy, N2 adsorption-desorption, temperature programmed reduction, temperature programmed CO2 desorption and field emission scanning electron microscopy with energy dispersive X-ray spectroscopy. The properties of the catalysts are correlated to its catalytic activity for CO2 methanation which were investigated using three-phase slurry reactor at low temperature and pressure of 240 °C and 10 bar, respectively. Among the three catalysts of different Ni loading, Ni15/rGO shows the highest activity of 51% conversion of CO2 with total selectivity towards CH4. N2-physisorption and CO2-TPD analysis suggest that high catalytic performance of Ni15/rGO is attributed to the high surface area, strong basic sites and special support effect of rGO in anchoring the active metal. Full article
(This article belongs to the Special Issue Catalysts in Carbon-Based Energy Materials: Experimental and Computational Aspects)
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