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Molecules
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Energy and Environmental Materials
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Energy and Environmental Materials

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 4601

Special Issue Editors

Dr. Abhishek K. Mishra

E-Mail Website
Guest Editor
Department of Physics, School of Engineering, University of Petroleum and Energy Studies (UPES), Dehradun 248007, India
Interests: materials modelling and simulations; first-principles-based DFT simulations; MD and fore-field calculations; CO2 capture and conversion; gas sensors; 2D materials–heterostructures
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Yogendra Kumar Mishra

E-Mail Website
Guest Editor
Smart Materials, NanoSYD, Mads Clausen Institute, University of Southern Denmark, 6400 Sønderburg, Denmark
Interests: smart materials; zinc oxide tetrapods; biomaterials; nanocatalysis; green 3D nanotechnology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Energy is one of main key drivers for our society; however, many energy generation technologies can be deleterious to our environment. There is a huge surge in attempts to find new materials to meet the global challenges of energy and climate. New materials can provide the necessary technology for renewable energy sources, energy storage, efficient energy use, techniques for carbon capture and storage, climate engineering, as well as an appreciation of the impact of these on the environment.  Experimental research with advanced characterisation techniques is providing new ways to study energy materials with unprecedented resolution and precision, while the rational design of materials is still at the core of new technology development for energy-efficient and environmentally friendly materials. Molecular modelling and simulation techniques can provide the necessary link to bridge the gap between microscopic structures and macroscopic properties, which is of fundamental importance to design novel energy and environmental materials.

We invite submissions of original research and review articles on the application and development of new materials, molecule-material assemblies for energy and environmental applications. Submissions should include significant new findings related to computational modelling (DFT, TD-DFT, DFT-MD, force field calculations) insights, rational designing of new materials, experimental synthesis, characterisation and fabrication, structure–property relationship towards performance, and technological application in following areas but not limited to:

Dr. Abhishek K. Mishra
Prof. Dr. Yogendra Kumar Mishra
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • Carbon capture, utilisation, and storage
  • H2 storage
  • Sensors (UV, gas, environmental)
  • Batteries and energy storage
  • Water splitting and electrolysis
  • Photocatalysis
  • Energy generation
  • Renewable energy
  • Smart multifunctional materials and composites
  • Heavy metal adsorption, water purification, filter

Published Papers (2 papers)

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Research

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13 pages, 16229 KiB  
Article
Correlation of EDLC Capacitance with Physical Properties of Polyethylene Terephthalate Added Pitch-Based Activated Carbon
by Cheol Hwan Kwak, Dohwan Kim and Byong Chol Bai
Molecules 2022, 27(4), 1454; https://doi.org/10.3390/molecules27041454 - 21 Feb 2022
Cited by 7 | Viewed by 2182
Abstract
The electric double-layer capacitor (EDLC) has attracted attention by using activated carbon (AC) as an active electrode material with a high power density and high cost-efficiency in industrial applications. The EDLC has been actively developed over the past decade to improve the power [...] Read more.
The electric double-layer capacitor (EDLC) has attracted attention by using activated carbon (AC) as an active electrode material with a high power density and high cost-efficiency in industrial applications. The EDLC has been actively developed over the past decade to improve the power density and capacitance. Extensive studies on EDLCs have been conducted to investigate the relation of EDLC capacitance to the physical properties of AC, such as the specific surface area, pore type and size, and electrical conductivity. In this study, EDLC was fabricated with AC, and its capacitance was evaluated with the physical properties of AC. The AC was prepared using petroleum-based pitch synthesized using pyrolysis fuel oil (PFO) with polyethylene terephthalate (PET). The AC based on PFO and PET (PPAC) exhibited high specific surface area and low micropore fraction compared to the PFO-based AC without PET addition (PAC). Furthermore, the reduction of the EDLC capacitance of PPAC was smaller than that of PAC, as the scan rate was increased from 5 to 100 mV s−1. It was determined that the minor reduction of capacitance with an increase in the scan rate resulted from the development of 4 nm-sized mesopores in PPAC. In addition, a comprehensive correlation of EDLC capacitance with various physical properties of ACs, such as specific surface area, pore characteristics, and electrical conductivity, was established. Finally, the optimal properties of AC were thereupon derived to improve the EDLC capacitance. Full article
(This article belongs to the Special Issue Energy and Environmental Materials)
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Review

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60 pages, 47017 KiB  
Review
A Review of Theoretical Studies on Carbon Monoxide Hydrogenation via Fischer–Tropsch Synthesis over Transition Metals
by Maryam Jamaati, Mostafa Torkashvand, Saeedeh Sarabadani Tafreshi and Nora H. de Leeuw
Molecules 2023, 28(18), 6525; https://doi.org/10.3390/molecules28186525 - 08 Sep 2023
Viewed by 1152
Abstract
The increasing demand for clean fuels and sustainable products has attracted much interest in the development of active and selective catalysts for CO conversion to desirable products. This review maps the theoretical progress of the different facets of most commercial catalysts, including Co, [...] Read more.
The increasing demand for clean fuels and sustainable products has attracted much interest in the development of active and selective catalysts for CO conversion to desirable products. This review maps the theoretical progress of the different facets of most commercial catalysts, including Co, Fe, Ni, Rh, and Ru. All relevant elementary steps involving CO dissociation and hydrogenation and their dependence on surface structure, surface coverage, temperature, and pressure are considered. The dominant Fischer–Tropsch synthesis mechanism is also explored, including the sensitivity to the structure of H-assisted CO dissociation and direct CO dissociation. Low-coordinated step sites are shown to enhance catalytic activity and suppress methane formation. The hydrogen adsorption and CO dissociation mechanisms are highly dependent on the surface coverage, in which hydrogen adsorption increases, and the CO insertion mechanism becomes more favorable at high coverages. It is revealed that the chain-growth probability and product selectivity are affected by the type of catalyst and its structure as well as the applied temperature and pressure. Full article
(This article belongs to the Special Issue Energy and Environmental Materials)
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