Determining the Band Alignment at the BiVO4|NiOOH Interface Using the Hybrid DFT Technique
Abstract
(ISSN 2771-490X)
Catalysis Research is an international peer-reviewed Open Access journal published quarterly online by LIDSEN Publishing Inc. This periodical is devoted to publishing high-quality papers that describe the most significant and cutting-edge research in all areas of catalysts and catalyzed reactions. Its aim is to provide timely, authoritative introductions to current thinking, developments and research in carefully selected topics.
Topics contain but are not limited to:
The journal publishes a variety of article types: Original Research, Review, Communication, Opinion, Comment, Conference Report, Technical Note, Book Review, etc.
There is no restriction on paper length, provided that the text is concise and comprehensive. Authors should present their results in as much detail as possible, as reviewers are encouraged to emphasize scientific rigor and reproducibility.
Publication Speed (median values for papers published in 2023): Submission to First Decision: 4.1 weeks; Submission to Acceptance: 13.0 weeks; Acceptance to Publication: 9 days (1-2 days of FREE language polishing included)
Special Issue
Recent Advances in Electrocatalysis for Sustainable Energy and Green Chemistry
Submission Deadline: May 31, 2022 (Open) Submit Now
Guest Editors
Robert S. Weber, PhD
Pacific Northwest National Laboratory, Institute for Integrated Catalysis, Richland, DC 99352, USA
Research Interests: Heterogeneous catalysis; Electrocatalysis
Ali Abdelhafiz, PhD
Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Massachusetts 02139, USA
Research Interests: Fuel cells; High-throughput energy materials discovery; Closing carbon loop; Uranium extraction from seawater; Treatment of nuclear waste and contaminated solutions; Hydrogen production; Extreme processing of materials; Surface and interface engineering; Ultra-fast material’s property-performance identification
About the topic:
Research solutions aiming to replace existing hydrocarbon fuel technologies with green energy sources have so far been only partially successful. Proton Exchange Membrane Fuel Cells (PEMFC) generates electricity by reacting hydrogen with air/oxygen, without any associated carbonaceous emissions. However, PEMFC components, especially the electrocatalysts, do not last very long and are not yet very efficient, which significantly hinder the commercialization of this technology.
Elevated CO2 emissions in air makes it mandatory to discover immediate solutions to mitigate severe climate change. Capture of CO2 from air and converting it into useful fuel seems promising but the promise must be tempered by the foreseeably limited availability of noncarbogenic energy. The benefit is not only in decreasing suspended CO2 emissions, but also obviating the use of hydrocarbon fuels whose combustion is now the main contributor to the atmospheric accumulation of greenhouse gases. Renewably powered electrochemical reduction of CO2 into fuel (i.e., CO2RR) could make a versatile slate of fuels (e.g., alcohols, alkanes, or pure carbon) whose use would produce no net emissions of CO2. However, CO2RR suffers from sluggish kinetics, low efficiency of CO2 conversion in a single pass (only a few percent in some cases), and very limited selectivity towards the produced fuel (i.e., two or more products can be generated during CO2RR). Like other electrochemical reactions, the root-cause behind those problems is the poor catalyst design and immature fundamental understanding of CO2RR process.
Separation of energy-related elements from minerals or sea water will also be needed to generate or store CO2-free energy. For example, removing U from contaminated solutions already exist, but they are inefficient. For example, if uranium is to play a role in sustainable energy production, we need to develop effective strategies for (a) separating U from contaminated solutions and nuclear waste, and (b) for recycling U for nuclear power generation. Similarly, the elements that comprise modern batteries (e.g., Li) are abundant but intractably dilute in sea water. Renewably powered electrocatalysis may offer a selective route to concentrating the raw materials.
Finally, direct production of bulk chemicals through the use of renewable electricity cannot greatly reduce the emissions of CO2 but it can contribute to more sustainable future. Again, electrocatalysis will be key.
We call for manuscripts in the areas “Recent Advances in Electrocatalysis for Sustainable Energy and Green Chemistry”. Topics may include, but are not limited to:
In each case, we especially encourage submissions that describe:
Manuscript Submission Information
Manuscripts should be submitted through the LIDSEN Submission System. Detailed information on manuscript preparation and submission is available in the Instructions for Authors. All submitted articles will be thoroughly refereed through a single-blind peer-review process and will be processed following the Editorial Process and Quality Control policy. Upon acceptance, the article will be immediately published in a regular issue of the journal and will be listed together on the special issue website, with a label that the article belongs to the Special Issue. LIDSEN distributes articles under the Creative Commons Attribution (CC BY 4.0) License in an open-access model. The authors own the copyright to the article, and the article can be free to access, distribute, and reuse provided that the original work is correctly cited.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). Research articles and review articles are highly invited. Authors are encouraged to send the tentative title and abstract of the planned paper to the Editorial Office (cr@lidsen.com) for record. If you have any questions, please do not hesitate to contact the Editorial Office.
Welcome your submission!
Publication
Determining the Band Alignment at the BiVO4|NiOOH Interface Using the Hybrid DFT TechniqueAbstract It is important to understand the band offsets between semiconductors, which are crucial to determine the direction of electron transfer at the interfaces. Two methods are normally used to determine the direction from the first principles: alternating slabs put in contact (without empty spaces between them) and separate calculation [...] |
TOP