Special Issue "Density Functional Theory Study of Nanostructured Catalysts"

A special issue of Nanomaterials (ISSN 2079-4991).

Deadline for manuscript submissions: closed (20 September 2021).

Special Issue Editors

Prof. Dr. Richard Catlow
E-Mail Website
Guest Editor
Department of Chemistry, University College London, Gower Street, London WC1E 6BT, UK
Interests: solid state; computational chemistry; zeolites; catalysis
Special Issues and Collections in MDPI journals
Dr. Matthew G. Quesne
E-Mail Website
Guest Editor
UK Catalysis Hub, Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0FA, UK
Interests: QM/MM and QM-cluster techniques; transition metal dependent catalysts

Special Issue Information

Dear Colleagues,

In order to face, head on, the numerous challenges involved in providing an improved quality of life for an expanding global population in a sustainable manner, the development of a new generation of superior nanocatalysts is of upmost importance. Density functional theory (DFT) offers a powerful toolkit for meeting these challenges through the direct design of novel heterogeneous catalytic materials via a first principles approach. As society moves toward a more circular economy, closing the gap between our best-case catalysts and their Sabatier’s maximum performance is an absolute imperative. Nanomaterials, with their very high surfaces area and reactivities, will be key to this quest, with an exponential growth of new breakthroughs in this field now an expected occurrence. This Special Issue focuses on how state-of-the-art DFT methods are now able to drive new experimental discoveries and predict novel classes of next generation nanocatalytic materials. The issue will highlight how a synergy between modelling and experiment is crucial to meet the aims of future catalytic science. The issue will include papers addressing structural and electronic properties of nanocatalysts, as well as their reactivity.

Prof. Dr. Richard Catlow
Dr. Matthew G. Quesne
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 papers will be 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. Nanomaterials 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.


  • Density functional theory
  • Catalysis by design
  • Nanomaterials
  • Catalysis

Published Papers

There is no accepted submissions to this special issue at this moment.
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