Scholarlink

<p>The adsorption and thermochemical decomposition of formic acid (HCOOH) on the alkali-metals-promoted Pt(110) surface have been explored via the density-functional theory method, with and without the inclusion of dispersion correction, and with slab periodic model. The adsorption of Li, Na, K, H, C, O, OH, CO, COOH and HCOO has also been investigated. Our results suggest that the aforementioned species bind strongly to the Pt(110) surface. Pure DFT calculations show that HCOOH is weakly adsorbed on the Pt(110) surface while the inclusion of dispersion does not favour its adsorption. The coadsorption of alkali metals (Li, Na and K) with HCOOH on the Pt(110) surface is energetically favourable although alkali metals weaken the HCOOH adsorption. We also found that the HCOOH decomposition into COOH+H or HCOO+H was not favorable while HCOOH dehydrogenation into CO<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(_{2}\)</EquationSource> </InlineEquation>+H<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(_{2}\)</EquationSource> </InlineEquation> via the COOH and HCOO intermediates is endothermic. However, HCOOH dehydration into CO+H<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(_{2}\)</EquationSource> </InlineEquation>O is an exothermic process and thus, is the most likely pathway to the decomposition of HCOOH. Furthermore, alkali metal atoms lower the decomposition barriers of HCOOH when coadsorbed with the molecule on the Pt(110) surface. This is due to the fact that the inclusion of alkali metal atoms weakens the adsorption of HCOOH on the Pt(110) surface.</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

Adsorption and decomposition of the formic acid (HCOOH) on alkali metals promoted Pt(110) surface by using DFT and DFT-D3 dispersion correction

  • 期刊论文

  • 发表日期：

    2025年11月5日

查看全文
  • C. C. Boungou,
  • C. A. Mbakou-Mbodo,
  • G. B. Bouka-Pivoteau,
  • A. T. Raji,
  • B. R. Malonda-Boungou

摘要

The adsorption and thermochemical decomposition of formic acid (HCOOH) on the alkali-metals-promoted Pt(110) surface have been explored via the density-functional theory method, with and without the inclusion of dispersion correction, and with slab periodic model. The adsorption of Li, Na, K, H, C, O, OH, CO, COOH and HCOO has also been investigated. Our results suggest that the aforementioned species bind strongly to the Pt(110) surface. Pure DFT calculations show that HCOOH is weakly adsorbed on the Pt(110) surface while the inclusion of dispersion does not favour its adsorption. The coadsorption of alkali metals (Li, Na and K) with HCOOH on the Pt(110) surface is energetically favourable although alkali metals weaken the HCOOH adsorption. We also found that the HCOOH decomposition into COOH+H or HCOO+H was not favorable while HCOOH dehydrogenation into CO \(_{2}\) +H \(_{2}\) via the COOH and HCOO intermediates is endothermic. However, HCOOH dehydration into CO+H \(_{2}\) O is an exothermic process and thus, is the most likely pathway to the decomposition of HCOOH. Furthermore, alkali metal atoms lower the decomposition barriers of HCOOH when coadsorbed with the molecule on the Pt(110) surface. This is due to the fact that the inclusion of alkali metal atoms weakens the adsorption of HCOOH on the Pt(110) surface.