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Catalysts
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Spectroscopy in Modern Materials Science and Catalysis
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Spectroscopy in Modern Materials Science and Catalysis

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

Deadline for manuscript submissions: 15 September 2025 | Viewed by 1679

Special Issue Editors

Dr. Cong Liu

E-Mail Website
Guest Editor
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA
Interests: computational catalysts/materials design; solid-state catalysis; spectroscopy; energy conversion and storage
Special Issues, Collections and Topics in MDPI journals
Dr. Rishu Khurana

E-Mail Website
Guest Editor Assistant
1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA
2. Department of Chemistry, The University of Chicago, Chicago, IL 60637, USA
Interests: polymer upcycling; spectroscopy; catalysis; single-molecule magnets; organic molecular magnets

Special Issue Information

Dear Colleagues,

We are pleased to invite you to a Special Issue dedicated to spectroscopy in modern materials science and catalysis. Spectroscopy is an essential tool for probing the electronic structure, oxidation states, and coordination environments in materials science and catalysis. This Special Issue will explore recent advances in different spectroscopy techniques, emphasizing their role in catalysis, energy storage, and functional materials.

We welcome in this Special Issue both experimental and theoretical works related to spectroscopy in different catalytic applications. The topics of this Special Issue include but are not limited to, the following:

  • Application of spectroscopy to study catalytic mechanisms at the atomic level.
  • Identifying active sites in catalysts for CO2 reduction, water splitting, and polymer upcycling.
  • Insights into the electronic properties of transition metal complexes using spectroscopy.
  • Role of spectroscopy in optimizing catalysts through advanced theoretical methods.
  • Spectroscopic investigation of energy storage materials, including batteries and fuel cells.
  • Revealing the effects of defects, doping, and charge transport in energy storage systems.
  • In-situ and operando spectroscopy for real-time insights into dynamic processes.
  • Spectroscopy’s contribution to understanding material performance under operational conditions in energy and catalysis applications.

Dr. Cong Liu
Guest Editor

Dr. Rishu Khurana
Guest Editor Assistant

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

  • catalysis mechanisms
  • transition metal complexes
  • energy storage materials
  • in-situ spectroscopy
  • operando spectroscopy
  • active site identification
  • defects and doping in materials
  • DFT and wavefunction calculations

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

Published Papers (3 papers)

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Research

15 pages, 2200 KiB  
Article
In Situ DRIFTS Study of Na-Promoted Pt/ZSM5 Catalysts for H2-SCR
by Stefano Cimino, Elisabetta Maria Cepollaro, Michele Emanuele Fortunato and Luciana Lisi
Catalysts 2025, 15(6), 598; https://doi.org/10.3390/catal15060598 - 17 Jun 2025
Viewed by 164
Abstract
Platinum was supported on ZSM5 at loadings from 0.1 to 1 wt% and tested for the Selective Catalytic Reduction of NO with H2 under excess O2 in a fixed bed reactor to address the issue of NOx emission abatement from [...] Read more.
Platinum was supported on ZSM5 at loadings from 0.1 to 1 wt% and tested for the Selective Catalytic Reduction of NO with H2 under excess O2 in a fixed bed reactor to address the issue of NOx emission abatement from H2-fueled internal combustion engines avoiding the additional devices for urea storage and injection. To reduce the undesired NO oxidation to NO2, which is activated by platinum at T > 200 °C, the 0.1%Pt/ZSM5 catalyst was further promoted with sodium. 5 wt% loading of Na strongly inhibited the NO oxidation while giving only a limited impact on the H2-SCR activity. Unpromoted and Na-promoted catalysts were characterized by XRD, SEM/EDX, N2 physisorption, and NH3-TPD to investigate the morphological, structural, and acid properties; H2 pulse chemisorption and DRIFTS of CO chemisorption were used to investigate the nature of Pt active species. Steady-state and transient operando DRIFTS experiments under NO+H2+O2 flow were employed to identify the adsorbed NOx species interacting with H2, and reaction intermediates as a function of the reaction conditions. The formation of ammonium intermediates via the reduction of surface nitrate species, playing a key role in H2-SCR catalyzed by 0.1Pt/ZSM5, was preserved at low Na load whilst NO2 formation was largely inhibited. Full article
(This article belongs to the Special Issue Spectroscopy in Modern Materials Science and Catalysis)
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25 pages, 6515 KiB  
Article
Frequency-Resolved Modulation Excitation Spectroscopy Methodology for Identifying Surface Reaction Species in Ethanol Oxidation on Gold Catalysts
by Bhagyesha S. Patil, Alejandra Torres-Velasco and Juan J. Bravo-Suárez
Catalysts 2025, 15(4), 346; https://doi.org/10.3390/catal15040346 - 1 Apr 2025
Viewed by 487
Abstract
This study used in situ modulation excitation spectroscopy (MES) with varying frequencies in a single experiment to identify surface species during ethanol oxidation on Au/SiO2, Au/TiO2, Au/ZnO, and Au/SrTiO3. Fixed-bed reactor (FBR) tests (1 kPa ethanol, 1.5 [...] Read more.
This study used in situ modulation excitation spectroscopy (MES) with varying frequencies in a single experiment to identify surface species during ethanol oxidation on Au/SiO2, Au/TiO2, Au/ZnO, and Au/SrTiO3. Fixed-bed reactor (FBR) tests (1 kPa ethanol, 1.5 kPa O2, 513 K) showed that Au/SiO2 and Au/SrTiO3 had higher ethanol conversions. Au/SiO2 favored acetaldehyde, while Au/SrTiO3 yielded more acetates (acetic acid and ethyl acetate). Operando modulation excitation (ME)–phase sensitive detection (PSD)–DRIFTS, with ethanol and oxygen modulation, identified surface ethanol, acetaldehyde, acetates, ethoxy, and hydroxyl species. Oxygen modulation showed charge transfer to supports in Au/TiO2 and Au/ZnO. At the fundamental frequency (f0 = 1/90 Hz), ME–PSD–DRIFTS showed minimal adsorbed ethanol on Au/SiO2, indicating high ethanol conversion. Au/SrTiO3 had higher acetaldehyde consumption, correlating with increased acetates, consistent with FBR results. ME–PSD–DRIFTS at lower frequencies (0.07f0, 0.5 f0) and higher harmonics (2f0, 3f0) showed rapid ethoxy formation/decomposition, and slower acetaldehyde reactions, confirming acetaldehyde as a primary product and acetates as secondary products. Oxygen modulation revealed rapid hydrogen spillover and hydroxyl changes. Overall, operando spectroscopy via mass spectrometry confirmed the FBR findings. Full article
(This article belongs to the Special Issue Spectroscopy in Modern Materials Science and Catalysis)
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24 pages, 5144 KiB  
Article
Synthesis and Antimicrobial Activity of Chalcone-Derived 1,4-Dihydropyridine Derivatives Using Magnetic Fe2O3@SiO2 as Highly Efficient Nanocatalyst
by Dharambeer Singh Malhi, Navneet Kaur, Manvinder Kaur, Haesook Han, Pradip K. Bhowmik, Fohad Mabood Husain, Harvinder Singh Sohal and Meenakshi Verma
Catalysts 2025, 15(3), 281; https://doi.org/10.3390/catal15030281 - 17 Mar 2025
Viewed by 673
Abstract
The growing threat of bacterial resistance, coupled with the increasing costs associated with drug development, poses significant challenges in the discovery of new antibiotics. The present study reports the synthesis and antimicrobial evaluation of 1,4-dihydropyridine (1,4-DHP) derivatives derived from chalcones, using silica-mediated magnetic [...] Read more.
The growing threat of bacterial resistance, coupled with the increasing costs associated with drug development, poses significant challenges in the discovery of new antibiotics. The present study reports the synthesis and antimicrobial evaluation of 1,4-dihydropyridine (1,4-DHP) derivatives derived from chalcones, using silica-mediated magnetic iron oxide, Fe2O3@SiO2 nanoparticles as a nanocatalyst. The nanoparticles were characterized using FT-IR, SEM-EDS, XRD, Zeta-Potential, and VSM techniques to confirm their structure and properties. Among them, the series 8a–e (particularly compound 8c) demonstrated strong antimicrobial activity, with effectiveness comparable to standard drugs Fluconazole and Amoxicillin; this was attributed to the presence of polar groups. Other derivatives exhibited moderate activity, with MICs ranging from 25 to 50 μg/mL, while no significant activity was observed against Gram-negative bacteria. These compounds hold potential as promising antimicrobial agents and warrant further investigation for the development of effective therapies. Full article
(This article belongs to the Special Issue Spectroscopy in Modern Materials Science and Catalysis)
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