Role of water dissociation kinetics on Ni-catalyzed atomic carbon conversion in a steam reforming environment: Which path to take?

Authors

  • Ryan Lacdao Arevalo Department of Physics, University of San Carlos, Philippines
  • Susan Aspera National Institute of Technology, Akashi College, Japan
  • Roland Otadoy Department of Physics, University of San Carlos, Philippines
  • Hiroshi Nakanishi National Institute of Technology, Akashi College, Japan
  • Hideaki Kasai National Institute of Technology, Akashi College, Japan

Abstract

Various industrial processes such as the steam reforming of hydrocarbons and water-gas shift involve water dissociation as one of their key elementary steps. The preferred reaction paths for these processes can strongly rely on the presence of available OH* and O* from water dissociation (asterisk denotes surface bound species), whose coverages are generally temperature dependent. In this work, kinetic Monte Carlo, coupled with density functional theory-based first principles calculations, was used to simulate the kinetics of water dissociation on stepped Ni surface to identify the dominant surface bound water dissociation fragments for a wide range of temperatures. Initial results found that the coverage of OH* and O* at relevant temperatures can significantly determine the favorable paths for surface reactions, underscoring the important role of the dominant surface-bound species from water dissociation on reaction selectivity.

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Published

2020-10-19

How to Cite

[1]
RL Arevalo, S Aspera, R Otadoy, H Nakanishi, and H Kasai, Role of water dissociation kinetics on Ni-catalyzed atomic carbon conversion in a steam reforming environment: Which path to take?, Proceedings of the Samahang Pisika ng Pilipinas 38, SPP-2020-5C-04 (2020). URL: https://proceedings.spp-online.org/article/view/SPP-2020-5C-04.

Issue

Section

Condensed Matter and Materials Science