Metal Catalyst Discovery, Design and Synthesis

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Inorganic Materials".

Deadline for manuscript submissions: 31 July 2024 | Viewed by 187

Special Issue Editors

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Guest Editor
Center for Catalysis and Surface Science, Northwestern University, Evanston, IL 60208, USA
Interests: nanocatalyst; atomic layer deposition; surface science; heterogenous catalysis; oxidative dehydrogenation; biomass conversion; selective hydrogenation

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Guest Editor
Department of Chemistry, Maynooth University, W23 F2K8 Maynooth, Ireland
Interests: computational chemistry; quantum chemistry; theoretical spectroscopy; transition metal chemistry; bioinorganic chemistry; main group chemistry; small molecule activation; organometallic catalysis; electronic structure and bonding of metal clusters

Special Issue Information

Dear Colleagues,

Catalysts remain an indispensable piece of kit in the synthetic chemist’s toolbox that facilitates chemical transformations with efficiency and selectivity. Utilised both in the production of fine and bulk chemicals, an estimated 90% of all chemical products encounter some form of catalyst during their manufacture. Transition metals and their complexes are considered the pillars of this arena owing to their redox properties and proclivity to facilitate bond breaking and formation steps. Their catalytic performance critically depends on the balanced choice of metal centre, coordination sphere, counterions and reaction conditions. With a view to creating greener and more economical chemical processes, there will be a growing emphasis on accelerating the search for sustainable catalyst platforms, encouraging researchers to innovate new strategies. Whilst the development of new catalysts with tailored properties often depends on trial-and-error experimentation, these processes are now routinely directed by computational approaches that provide insight into structures, mechanisms and selectivities of catalytic transformations. Advanced nano-synthetic techniques with cutting-edge characterization tools synergistically coordinate with the established models to lead the designed catalysts to the real world.

This Special Issue delves into the multifaceted realm of catalyst design, exploring state-of-the-art experimental and computational strategies used for the de novo design of catalysts or their optimisation towards enhanced activity, stability, and selectivity. Contributions are invited within a broad thematic scope, including mechanistic studies, process development and synthetic strategies for catalyst design and optimisation.

Dr. Geun-Ho Han
Dr. Tobias Krämer
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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. Inorganics 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 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.


  • catalyst design
  • computer-aided design and modeling
  • machine learning
  • biomimetic catalysts
  • cooperativity
  • machine learning
  • reaction mechanism
  • nanosynthesis
  • atomic-level characterization
  • main group metals
  • transition metals
  • synergy between theory and experiment

Published Papers

This special issue is now open for submission.
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