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Enthalpy changes are typically tabulated for reactions in which both the reactants and products are at the same conditions. A standard state is a commonly accepted set of conditions used as a reference point for the determination of properties under other different conditions. For chemists, the IUPAC standard state refers to materials under a pressure of 1 bar and solutions at 1 M and does not specify a temperature. Many thermochemical tables list values with a standard state of 1 atm. Because...
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Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces.

Antoni Salom-Català1, Evgenii Strugovshchikov1, Kamila Kaźmierczak2

  • 1Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, 43007 Tarragona, Spain.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|February 28, 2024
PubMed
Summary

A new reactive force field, 2023-Pt/C/H, enables large-scale simulations of propane dehydrogenation (PDH) on platinum surfaces. This tool accurately models propylene production and catalyst deactivation pathways, aiding in developing more efficient catalytic processes.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Propane dehydrogenation (PDH) is a crucial industrial process for propylene production, operating at high temperatures (773-973 K).
  • Developing efficient and sustainable PDH catalysts, particularly platinum (Pt)-based ones, is an active area of research.
  • Accurate atomistic simulations are essential for optimizing Pt catalysts but require robust reactive force fields.

Purpose of the Study:

  • To develop a new reactive ReaxFF force field, termed 2023-Pt/C/H, for large-scale simulations of PDH reactions on Pt surfaces.
  • To enable detailed investigations into the reactivity and dynamic properties of Pt-catalyzed PDH mechanisms.
  • To provide a computational tool for optimizing catalyst design and understanding deactivation pathways.

Main Methods:

  • Optimization of ReaxFF force field parameters using a comprehensive dataset from density functional theory (DFT) calculations.
  • Training data included geometries, adsorption energies, and reaction barriers for key steps in the Pt-catalyzed PDH mechanism on Pt(111).
  • Validation through internal consistency checks and application in reactive molecular dynamics (MD) simulations.

Main Results:

  • The 2023-Pt/C/H force field achieved high accuracy, with mean absolute errors of 14 kJ/mol for intermediate energies and 12 kJ/mol for energy barriers against DFT.
  • MD simulations successfully modeled propylene formation and competing deactivation reactions (deep dehydrogenation, C-C cleavage) on various Pt surface topologies.
  • Reactivity and selectivity followed the order Pt(111) < Pt(100) < Pt(211), with stepped surfaces showing higher activity and selectivity due to low-coordinated sites.

Conclusions:

  • The developed 2023-Pt/C/H reactive force field accurately captures the complex reaction network of propane dehydrogenation on Pt surfaces.
  • It provides insights into the influence of surface topology and temperature on PDH activity and selectivity.
  • This computational tool facilitates future research on Pt-based catalysts, including effects of surface structure, temperature, pressure, and coverage.