Scholarlink

<p>The ab initio atomistic thermodynamics method was utilized to enhance comprehension of the catalytic Fischer–Tropsch process by clarifying the active phases of co-adsorbed CO and H<sub>2</sub> systems on the Ru(0001) surface. This entails investigating the stability of CO/Ru(0001), H/Ru(0001), and H/CO-modified Ru(0001) systems at different coverages of CO and H<sub>2</sub>. The saturation coverage of CO and atomic H on the Ru(0001) surface was calculated to be 13/16 ML and 1 ML, respectively. At 500&#xa0;K, among all CO–H configurations over the Ru(0001) surface, a phase comprising 12/16 ML of H and 1/16 ML of CO was identified as an optimum active phase for the FT process, yielding high selectivity and reaction rate.</p> Graphical Abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Catalytically Active CO–H2 Co-adsorption Phases Over the Ru(0001) Surface for Fischer–Tropsch Synthesis: An Ab Initio Atomistic Thermodynamics Investigation

  • 期刊论文

  • 发表日期：

    2025年10月14日

查看全文
  • Ibrahim A. Suleiman

摘要

The ab initio atomistic thermodynamics method was utilized to enhance comprehension of the catalytic Fischer–Tropsch process by clarifying the active phases of co-adsorbed CO and H2 systems on the Ru(0001) surface. This entails investigating the stability of CO/Ru(0001), H/Ru(0001), and H/CO-modified Ru(0001) systems at different coverages of CO and H2. The saturation coverage of CO and atomic H on the Ru(0001) surface was calculated to be 13/16 ML and 1 ML, respectively. At 500 K, among all CO–H configurations over the Ru(0001) surface, a phase comprising 12/16 ML of H and 1/16 ML of CO was identified as an optimum active phase for the FT process, yielding high selectivity and reaction rate.

Graphical Abstract