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<p>The in-core and structural components of a very High Temperature Reactor (VHTR) are exposed to trace amounts of carburizing impurities such as carbon monoxide, carbon dioxide and methane. To assess their adsorption characteristics on structural alloys, we perform density functional theory (DFT) simulations on chromia, which is the most stable oxide layer on metallic alloys with chromium. Our results show that all three gases exhibit weak physisorption (−&#xa0;0.2 to −&#xa0;0.5&#xa0;eV) on chromia.</p> Graphical abstract <p></p>

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Gas adsorption on chromia surface using DFT simulations

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月23日

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  • Ahmed Darwish,
  • Jacob Eapen

摘要

The in-core and structural components of a very High Temperature Reactor (VHTR) are exposed to trace amounts of carburizing impurities such as carbon monoxide, carbon dioxide and methane. To assess their adsorption characteristics on structural alloys, we perform density functional theory (DFT) simulations on chromia, which is the most stable oxide layer on metallic alloys with chromium. Our results show that all three gases exhibit weak physisorption (− 0.2 to − 0.5 eV) on chromia.

Graphical abstract