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Advanced Materials and Methods for Heterogeneous Catalysis
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Advanced Materials and Methods for Heterogeneous Catalysis

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Catalytic Materials".

Deadline for manuscript submissions: closed (20 March 2024) | Viewed by 4692

Special Issue Editors

Dr. Bozhidar Stefanov

E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Electronic Engineering and Technologies, Technical University of Sofia, Sofia, Bulgaria
Interests: photocatalysts; thin films; sol-gel deposition; computational modeling; FTIR; Raman spectroscopy; photoelectrocatalysis; photodeposition; functionalization of photocatalysts; optical properties; optical modeling of thin films
Special Issues, Collections and Topics in MDPI journals
Dr. Hristo Kolev

E-Mail Website
Guest Editor
Institute of Catalysis, Bulgarian Academy of Sciences, Acad. G. Bonchev St., bl. 11, 1113 Sofia, Bulgaria
Interests: heterogeneous catalysts

Special Issue Information

Dear Colleagues,

Heterogeneous catalysis is among the most dynamic fields in materials and surface science that encompasses both the fundamentals of chemistry and physics perspective and the practical side of applied research. The quest for improving the performance of heterogeneous catalysts and enhancing their selectivity or even sustainability, through advanced methods for their functionalization of established catalysts, or lower-cost alternatives, based on novel materials, has kept a constant influx of research activity in the literature. Thus, the aim of this Special Issue is to provide a platform for the popularization of the latest ideas and propositions for advanced functionalization methods and novel materials with an application for heterogeneous catalysis. The Special Issue is open for original submissions of research articles and review papers that are focused on, but not strictly limited to, topics such as:

  • Materials with a tunable structure for catalytic application, e.g., metal organic frameworks (MOFs), zeolites, self-organized anodic oxide layers, 2D-nanomaterials, etc.
  • Materials for photocatalysis and photoelectrocatalysis, e.g., photocatalysts, plasmonic nanocatalysts, heterogeneous Fenton catalysts, etc.
  • Materials and methods for surface functionalization of catalysts and catalyst supports, e.g., co-catalyst functionalization, heterojunction formation, single-atom catalysts, etc.
  • Methods for the characterization of heterogeneous catalysts and surface chemical transformations—in situ and operando approaches and micro-kinetic modelling of catalyzed reactions.
  • Novel in silico methods for the purposeful design of functional heterogeneous catalysts, e.g., based on quantum-chemical calculations, machine learning, and artificial intelligence.

Dr. Bozhidar Stefanov
Dr. Hristo Kolev
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. Materials 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 2600 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

  • advanced materials for heterogeneous catalysis
  • functionalization and modification methods in catalysis
  • methods for screening of catalytic activity and selectivity
  • surface chemistry in catalysis
  • computational methods in catalysis

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Published Papers (4 papers)

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Research

12 pages, 3039 KiB  
Article
Modulating Electron Density of Boron–Oxygen Groups in Borate via Metal Electronegativity for Propane Oxidative Dehydrogenation
by Panpan Li, Yongbin Yao, Shanshan Chai, Zhijian Li, Fan Xue and Xi Wang
Materials 2024, 17(12), 2868; https://doi.org/10.3390/ma17122868 - 12 Jun 2024
Viewed by 815
Abstract
The robust electronegativity of the [BO3]3− structure enables the extraction of electrons from adjacent metals, offering a strategy for modulating oxygen activation in propane oxidative dehydrogenation. Metals (Ni 1.91, Al 1.5, and Ca 1.0) with varying electronegativities were employed to [...] Read more.
The robust electronegativity of the [BO3]3− structure enables the extraction of electrons from adjacent metals, offering a strategy for modulating oxygen activation in propane oxidative dehydrogenation. Metals (Ni 1.91, Al 1.5, and Ca 1.0) with varying electronegativities were employed to engineer borate catalysts. Metals in borate lacked intrinsic catalytic activity for propane conversion; instead, they modulated [BO3]3− group reactivity through adjustments in electron density. Moderate metal electronegativity favored propane oxidative dehydrogenation to propylene, whereas excessively low electronegativity led to propane overoxidation to carbon dioxide. Aluminum, with moderate electronegativity, demonstrated optimal performance. Catalyst AlBOx-1000 achieved a propane conversion of 47.5%, with the highest propylene yield of 30.89% at 550 °C, and a total olefin yield of 51.51% with a 58.92% propane conversion at 575 °C. Furthermore, the stable borate structure prevents boron element loss in harsh conditions and holds promise for industrial-scale catalysis. Full article
(This article belongs to the Special Issue Advanced Materials and Methods for Heterogeneous Catalysis)
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14 pages, 2581 KiB  
Article
Efficient Electrocatalytic Ammonia Synthesis via Theoretical Screening of Titanate Nanosheet-Supported Single-Atom Catalysts
by Kaiheng Zhao, Jingnan Wang, Yongan Yang and Xi Wang
Materials 2024, 17(10), 2239; https://doi.org/10.3390/ma17102239 - 9 May 2024
Viewed by 1165
Abstract
The electrocatalytic nitrogen reduction reaction (NRR) for synthesizing ammonia holds promise as an alternative to the traditional high-energy-consuming Haber–Bosch method. Rational and accurate catalyst design is needed to overcome the challenge of activating N2 and to suppress the competitive hydrogen evolution reaction [...] Read more.
The electrocatalytic nitrogen reduction reaction (NRR) for synthesizing ammonia holds promise as an alternative to the traditional high-energy-consuming Haber–Bosch method. Rational and accurate catalyst design is needed to overcome the challenge of activating N2 and to suppress the competitive hydrogen evolution reaction (HER). Single-atom catalysts have garnered widespread attention due to their 100% atom utilization efficiency and unique catalytic performance. In this context, we constructed theoretical models of metal single-atom catalysts supported on titanate nanosheets (M-TiNS). Initially, density functional theory (DFT) was employed to screen 12 single-atom catalysts for NRR- and HER-related barriers, leading to the identification of the theoretically optimal NRR catalyst, Ru-TiNS. Subsequently, experimental synthesis of the Ru-TiNS single-atom catalyst was successfully achieved, exhibiting excellent performance in catalyzing NRR, with the highest NH3 yield rate reaching 15.19 μmol mgcat−1 h−1 and a Faradaic efficiency (FE) of 15.3%. The combination of experimental results and theoretical calculations demonstrated the efficient catalytic ability of Ru sites, validating the effectiveness of the constructed theoretical screening process and providing a theoretical foundation for the design of efficient NRR catalysts. Full article
(This article belongs to the Special Issue Advanced Materials and Methods for Heterogeneous Catalysis)
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20 pages, 2981 KiB  
Article
The Effect P Additive on the CeZrAl Support Properties and the Activity of the Pd Catalysts in Propane Oxidation
by Feng Feng, Hong Li, Xingxia Yang, Chengxiong Wang, Yunkun Zhao, Hua Wang and Junchen Du
Materials 2024, 17(5), 1003; https://doi.org/10.3390/ma17051003 - 22 Feb 2024
Cited by 1 | Viewed by 807
Abstract
The properties of a catalyst support are closely related to the catalyst activity, yet the focus is often placed on the active species, with little attention given to the support properties. In this work, we specifically investigated the changes in support properties after [...] Read more.
The properties of a catalyst support are closely related to the catalyst activity, yet the focus is often placed on the active species, with little attention given to the support properties. In this work, we specifically investigated the changes in support properties after the addition of P, as well as their impact on catalyst activity when used for catalyst preparation. We prepared the CeO2-ZrO2-P2O5-Al2O3 (CeZrPAl) composite oxides using the sol–gel, impregnation, and mechanical mixing methods, and characterized the support properties using techniques such as XRD, XPS, SEM-EDS, N2 adsorption–desorption, and Raman spectra. The results showed that the support prepared using the sol–gel method can exhibit a more stable phase structure, larger surface area, higher adsorption capacity for oxygen species, and greater oxygen storage capacity. The addition of an appropriate amount of P is necessary. On the one hand, the crystallization and growth of CePO4 can lead to a decrease in the Ce content in the cubic phase ceria–zirconia solid solution, resulting in a phase separation of the ceria–zirconia solid solution. On the other hand, CePO4 can lock some of the Ce3+/Ce4+ redox pairs, leading to a reduction in the adsorption of oxygen species and a decrease in the oxygen storage capacity of the CeZrPAl composite oxides. The research results indicated that the optimal P addition is 6 wt.% in the support. Therefore, we prepared a Pd/CeZrPAl catalyst using CeZrAl with 6 wt.% P2O5 as the support and conducted the catalytic oxidation of C3H8. Compared with the support without P added, the catalyst activity of the support loaded with P was significantly improved. The fresh and aged (1000 °C/5 h) catalysts decreased by 20 °C and 5 °C in T50 (C3H8 conversion temperature of 50%), and by 81 °C and 15 °C in T90 (C3H8 conversion temperature of 90%), respectively. Full article
(This article belongs to the Special Issue Advanced Materials and Methods for Heterogeneous Catalysis)
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14 pages, 3923 KiB  
Article
Construction of a ZnO Heterogeneous Structure Using Co3O4 as a Co-Catalyst to Enhance Photoelectrochemical Performance
by Aiymkul A. Markhabayeva, Zhanar K. Kalkozova, Renata Nemkayeva, Yerassyl Yerlanuly, Assiya S. Anarova, Malika A. Tulegenova, Aida T. Tulegenova and Khabibulla A. Abdullin
Materials 2024, 17(1), 146; https://doi.org/10.3390/ma17010146 - 27 Dec 2023
Cited by 2 | Viewed by 1464
Abstract
Recently, heterostructured photocatalysts have gained significant attention in the field of photocatalysis due to their superior properties compared to single photocatalysts. One of the key advantages of heterostructured photocatalysts is their ability to enhance charge separation and broaden the absorption spectrum, thereby improving [...] Read more.
Recently, heterostructured photocatalysts have gained significant attention in the field of photocatalysis due to their superior properties compared to single photocatalysts. One of the key advantages of heterostructured photocatalysts is their ability to enhance charge separation and broaden the absorption spectrum, thereby improving photocatalytic efficiency. Zinc oxide is a widely used n-type semiconductor with a proper photoelectrochemical activity. In this study, zinc oxide nanorod arrays were synthesized, and then the surfaces of ZnO nanorods were modified with the p-type semiconductor Co3O4 to create a p–n junction heterostructure. A significant increase in the photocurrent for the ZnO/Co3O4 composite, of 4.3 times, was found compared to pure ZnO. The dependence of the photocurrent on the morphology of the ZnO/Co3O4 composite allows for optimization of the morphology of the ZnO nanorod array to achieve improved photoelectrochemical performance. The results showed that the ZnO/Co3O4 heterostructure exhibited a photocurrent density of 3.46 mA/cm2, while bare ZnO demonstrated a photocurrent density of 0.8 mA/cm2 at 1.23 V. The results of this study provide a better understanding of the mechanism of charge separation and transfer in the heterostructural ZnO/Co3O4 photocatalytic system. Furthermore, the results will be useful for the design and optimization of photocatalytic systems for water splitting and other applications. Full article
(This article belongs to the Special Issue Advanced Materials and Methods for Heterogeneous Catalysis)
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