Scholarlink

<p>This study employs Density Functional Theory (DFT) to investigate the inhibition of sulfide adsorption in natural gas through the use of silanized stainless steel. Various adsorption models were developed to explore the interactions between hydrogen sulfide, thionyl carbon, methyl mercaptan, and ethyl mercaptan with silanized stainless steel surfaces. Calculations revealed positive adsorption energies of 1.55&#xa0;eV, 1.87&#xa0;eV, 1.56&#xa0;eV, and 1.60&#xa0;eV, respectively, indicating a non-spontaneous adsorption process. Furthermore, the adsorption configurations of these sulfur compounds on the surface closely resembled their free states, indicating weak interactions with the surface. Charge population analysis indicated minimal charge transfer between the sulfides and the silanized stainless steel, suggesting dissociative chemical adsorption is unlikely. Experimental results, corroborated by theoretical predictions, demonstrate that the silanization coating serves as an inert shield for stainless steel, effectively resisting sulfide adsorption. A 60-day adsorption test confirmed stable concentrations of sulfide gases with minor fluctuations, validating the efficacy of silanization treatment in hindering sulfide adsorption.</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

Mitigation of sulfide adsorption in natural gas by silanized stainless steel: insights from density functional theory

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年7月29日

查看全文
  • Huadong Zhu,
  • Li Zhou,
  • Pu Zhang,
  • Ahmad Umar,
  • Sotirios Baskoutas,
  • Wen Zeng

摘要

This study employs Density Functional Theory (DFT) to investigate the inhibition of sulfide adsorption in natural gas through the use of silanized stainless steel. Various adsorption models were developed to explore the interactions between hydrogen sulfide, thionyl carbon, methyl mercaptan, and ethyl mercaptan with silanized stainless steel surfaces. Calculations revealed positive adsorption energies of 1.55 eV, 1.87 eV, 1.56 eV, and 1.60 eV, respectively, indicating a non-spontaneous adsorption process. Furthermore, the adsorption configurations of these sulfur compounds on the surface closely resembled their free states, indicating weak interactions with the surface. Charge population analysis indicated minimal charge transfer between the sulfides and the silanized stainless steel, suggesting dissociative chemical adsorption is unlikely. Experimental results, corroborated by theoretical predictions, demonstrate that the silanization coating serves as an inert shield for stainless steel, effectively resisting sulfide adsorption. A 60-day adsorption test confirmed stable concentrations of sulfide gases with minor fluctuations, validating the efficacy of silanization treatment in hindering sulfide adsorption.