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Molten catalytic systems for CO \(_2\) -free production of H \(_2\) from methane is an upcoming technology that can compete with steam methane reforming when subjected to CO \(_2\) abatement taxation. Several molten catalysts based on metals (and alloys), metal halides, and mixtures of them have been tested in the recent times. In this chapter, we provide a perspective from first-principles simulations done to understand the molecular aspects of molten catalyst and underlying reaction mechanism(s) for methane decomposition.

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Molten Catalytic Systems for CO \(_2\) -Free H \(_2\) Production from CH \(_4\) : A Perspective from Ab Initio Simulations

  • 章节

  • 发表日期：

    2026年

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  • Nikil Surya Rajaprabhu,
  • Aditya Goyal,
  • Vishal Agarwal

摘要

Molten catalytic systems for CO \(_2\) -free production of H \(_2\) from methane is an upcoming technology that can compete with steam methane reforming when subjected to CO \(_2\) abatement taxation. Several molten catalysts based on metals (and alloys), metal halides, and mixtures of them have been tested in the recent times. In this chapter, we provide a perspective from first-principles simulations done to understand the molecular aspects of molten catalyst and underlying reaction mechanism(s) for methane decomposition.