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Seemakurthi, Ranga RohitAutor (correspondencia)

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31 de julio de 2025
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Graph-Based High-Throughput Framework for Screening Selective Propane Dehydrogenation Catalysts

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

Autores:

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
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Afiliaciones

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

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.
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Indicios de calidad

Impacto bibliométrico. Análisis de la aportación y canal de difusión

El trabajo ha sido publicado en la revista Chemcatchem debido a la progresión y el buen impacto que ha alcanzado en los últimos años, según la agencia Scopus (SJR), se ha convertido en una referencia en su campo. En el año de publicación del trabajo, 2025, se encontraba en la posición , consiguiendo con ello situarse como revista Q1 (Primer Cuartil), en la categoría .

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Impacto y visibilidad social

Desde la dimensión de Influencia o adopción social, y tomando como base las métricas asociadas a las menciones e interacciones proporcionadas por agencias especializadas en el cálculo de las denominadas “Métricas Alternativas o Sociales”, podemos destacar a fecha 2025-12-17:

  • El uso, desde el ámbito académico evidenciado por el indicador de la agencia Altmetric referido como agregaciones realizadas por el gestor bibliográfico personal Mendeley, nos da un total de: 3.
  • La utilización de esta aportación en marcadores, bifurcaciones de código, añadidos a listas de favoritos para una lectura recurrente, así como visualizaciones generales, indica que alguien está usando la publicación como base de su trabajo actual. Esto puede ser un indicador destacado de futuras citas más formales y académicas. Tal afirmación es avalada por el resultado del indicador “Capture” que arroja un total de: 3 (PlumX).

Con una intencionalidad más de divulgación y orientada a audiencias más generales podemos observar otras puntuaciones más globales como:

  • El Score total de Altmetric: 2.
  • El número de menciones en la red social X (antes Twitter): 2 (Altmetric).

Es fundamental presentar evidencias que respalden la plena alineación con los principios y directrices institucionales en torno a la Ciencia Abierta y la Conservación y Difusión del Patrimonio Intelectual. Un claro ejemplo de ello es:

  • El trabajo se ha enviado a una revista cuya política editorial permite la publicación en abierto Open Access.
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Análisis de liderazgo de los autores institucionales

Este trabajo se ha realizado con colaboración internacional, concretamente con investigadores de: United States of America.

Existe un liderazgo significativo ya que algunos de los autores pertenecientes a la institución aparecen como primer o último firmante, se puede apreciar en el detalle: Primer Autor (Seemakurthi, Ranga Rohit) .

el autor responsable de establecer las labores de correspondencia ha sido Seemakurthi, Ranga Rohit.

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Reconocimientos ligados al ítem

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.
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