Articles producció científica> Química Física i Inorgànica

Turning chemistry into information for heterogeneous catalysis

  • Identification data

    Identifier: imarina:6960961
  • Authors:

    Pablo-García S
    Álvarez-Moreno M
    López N
  • Others:

    Author, as appears in the article.: Pablo-García S; Álvarez-Moreno M; López N
    Department: Química Física i Inorgànica
    URV's Author/s: Lopez Alonso, Nuria
    Keywords: Very large systems Transition state Total-energy calculations Points Online database Models Minimum energy point Machine Information science Heterogeneous catalysis Fully automated Feasible solution Fair data Discovery Database Computational chemistry Chemical information Chemical analysis Catalytic applications Catalysis Avoidhumans
    Abstract: The growing generation of data and their wide availability has led to the development of tools to produce, analyze, and store this information. Computational chemistry studies, especially catalytic applications, often yield a vast amount of chemical information that can be analyzed and stored using these tools. In this manuscript, we present a framework that automatically performs a fully automated procedure consisting of the transfer of an adsorbate from a known metal slab to a new metal slab with similar packing. Our method generates the new geometry and also performs the required calculations and analysis to finally upload the processed data to an online database (ioChem-BD). Two different implementations have been built, one to relocate minimum energy point structures and the second to transfer transition states. Our framework shows good performance for the minimum point location and a decent performance for the transition state identification. Most of the failures occurred during the transition state searches and needed additional steps to fully complete the process. Further improvements of our framework are required to increase the performance of both implementations. These results point to theavoidhumanpath as a feasible solution for studies on very large systems that require a significant amount of human resources and, in consequence, are prone to human errors.
    Thematic Areas: Química Quantum science & technology Physics, atomic, molecular & chemical Physical and theoretical chemistry Medicina ii Medicina i Mathematics, interdisciplinary applications Materiais Matemática / probabilidade e estatística Interdisciplinar Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Condensed matter physics Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Ciência da computação Chemistry, physical Biotecnología Biodiversidade Atomic and molecular physics, and optics Astronomia / física
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: nuria.lopez@urv.cat
    Record's date: 2024-07-20
    Papper version: info:eu-repo/semantics/publishedVersion
    Link to the original source: https://onlinelibrary.wiley.com/doi/10.1002/qua.26382
    Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: International Journal Of Quantum Chemistry. 121 (1):
    APA: Pablo-García S; Álvarez-Moreno M; López N (2021). Turning chemistry into information for heterogeneous catalysis. International Journal Of Quantum Chemistry, 121(1), -. DOI: 10.1002/qua.26382
    Article's DOI: 10.1002/qua.26382
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2021
    Publication Type: Journal Publications
  • Keywords:

    Atomic and Molecular Physics, and Optics,Chemistry, Physical,Condensed Matter Physics,Mathematics, Interdisciplinary Applications,Physical and Theoretical Chemistry,Physics, Atomic, Molecular & Chemical,Quantum Science & Technology
    Very large systems
    Transition state
    Total-energy calculations
    Points
    Online database
    Models
    Minimum energy point
    Machine
    Information science
    Heterogeneous catalysis
    Fully automated
    Feasible solution
    Fair data
    Discovery
    Database
    Computational chemistry
    Chemical information
    Chemical analysis
    Catalytic applications
    Catalysis
    Avoidhumans
    Química
    Quantum science & technology
    Physics, atomic, molecular & chemical
    Physical and theoretical chemistry
    Medicina ii
    Medicina i
    Mathematics, interdisciplinary applications
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    Farmacia
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Condensed matter physics
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências agrárias i
    Ciência da computação
    Chemistry, physical
    Biotecnología
    Biodiversidade
    Atomic and molecular physics, and optics
    Astronomia / física
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