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Analysis of institutional authors

Seemakurthi, Ranga RohitCorresponding Author

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July 31, 2025
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Graph-Based High-Throughput Framework for Screening Selective Propane Dehydrogenation Catalysts

Publicated to: Chemcatchem. 17 (18): e00803-- - 2025-07-19 17(18), DOI: 10.1002/cctc.202500803

Authors: Seemakurthi, Ranga Rohit; Deshpande, Siddharth; Dean, David P; Muhlenkamp, Jessica A; Alcala, Ryan N; Jeffries, Aubrey L; Clarke, Russell J; Chavan, Isha S; Senyk, Justin; Xu, Yinan; Serban, Anne; Brien, Casey P O; Datye, Abhaya K; Hicks, Jason C; Miller, Jeffrey T; Greeley, Jeffrey

Affiliations

Barcelona Inst Sci & Technol BIST, Inst Chem Res Catalonia ICIQ CERCA, Ave Paisos Catalans 16, Tarragona 43007, Spain - Author
Purdue Univ, Davidson Sch Chem Engn, W Lafayette, IN 47907 USA - Author
Shell Catalysts & Technol, 3333 Highway 6 S, Houston, TX 77082 USA - Author
Univ New Mexico, Dept Chem & Biol Engn, Albuquerque, NM 87131 USA - Author
Univ Notre Dame, Dept Chem & Biomol Engn, 250 Nieuwland Hall, Notre Dame, IN 46556 USA - Author
Univ Rochester, 4009 Wegmans Hall,250 Hutchison Rd, Rochester, NY 14620 USA - Author
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Abstract

High-throughput computational screening is a powerful approach in accelerating the identification of highly selective and stable catalysts. However, it is often hindered by lack of generalized descriptors and the complexity of handling numerous multidentate adsorption configurations. In this study, we propose a computational framework integrating graph theory and python-based databasing tools with robust catalytic descriptors to enable high-throughput screening of alloys for nonoxidative propane dehydrogenation. We derive mechanistic Br & oslash;nsted-Evans-Polanyi (BEP) correlations for C & horbar;H and C & horbar;C bond breaking, highlighting the role of metastable binding configurations in transition states involving more than three surface atoms. Although activity and stability descriptors exhibit strong scaling, these descriptors are uncorrelated, enabling construction of a pareto-optimal line identifying alloys with the best balance between activity and selectivity. Known optimal catalysts, including PtZn, PdZn, PtSn, and PdIn, lie on this pareto-optimal line validating the framework. Furthermore, Ir and Rh, typically known for hydrogenolysis, can be engineered for high selectivity by site-isolating active ensembles with high promoter compositions. Experimental validation confirms that Ir1Sn1 remains highly stable and selective over 15 h. Overall, our approach highlights the power of generalized descriptors combined with high-throughput screening and experimental benchmarking to extract key mechanistic insights and computationally design novel catalysts.

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Chemcatchem due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2025, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category .

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-12-17:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 3.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 3 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 2.
  • The number of mentions on the social network X (formerly Twitter): 2 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: United States of America.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Seemakurthi, Ranga Rohit) .

the author responsible for correspondence tasks has been Seemakurthi, Ranga Rohit.

Awards linked to the item

This work was supported primarily by the Engineering Research Centers Program of the National Science Foundation under NSF Cooperative Agreement no. EEC-1647722. Research was sponsored in part by the U.S. Army Research Laboratory and was accomplished under Cooperative Agreement Number W911NF-19-2-0202. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the U.S. Army Research Laboratory or the U.S. Government. The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Use of the National Energy Research Scientific Computing Center (NERSC) is also gratefully acknowledged. A.M., A.L.J, and J.C.H would like to thank the Notre Dame Molecular Structure Facility and Notre Dame Center for Environmental Science and Technology for use of their facilities. D.P.D. and J.T.M. were funded in part by the Department of Energy, Office of Science, Basic Energy Sciences under Contract No. DE-FOA-0002082. Use of the Advanced Photon Source, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357. The operation of the 10-BM beamline was supported by the Department of Energy and the MRCAT member institutions. R.A., I.S.C., and A.K.D. were funded in part by the National Science Foundation under Cooperative Agreement No. EEC-1647722 (CISTAR - NSF Engineering Research Center for Innovative and Strategic Transformation of Alkane Resources). I.S.C. would like to thank the CISTAR Undergraduate Fellow Program as well as the Purdue College of Engineering Summer Undergraduate Research Fellowship Program. Acquisition of the TEM was supported by the NSF MRI grant no. DMR-1828731. Any opinions or conclusions of this work are those of the author(s) and do not necessarily reflect the view of the National Science Foundation or the U.S. Department of Energy.