Details

Autor(en) / Beteiligte

• Tong, Yong-Chun
• Wang, Qing-Yun
• Fu, Jia-Hao
• Li, Chong-Yang

Titel

Density functional theory studies on dehydrogenation of methanol to formaldehyde on Pt(111) surface at different coverage

Ist Teil von

• Computational and theoretical chemistry, 2024-07, Vol.1237, p.114644, Article 114644

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2024

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• In summary, changes in coverage have a significant impact on OH and CH bond broken, especially on the energy barrier of CH bond broken. When the coverage is 1/6, the reaction of CH3OH → CH2O* is the most advantageous in dynamics. [Display omitted] •It is found that the adsorption energy of CH3OH, CH3O and CH2O on Pt(1 1 1) increased with the increase of coverage.•1/6 coverage is the optimal reaction choice for the dehydrogenation of CH3OH to CH2O. Platinum metal exhibits excellent catalytic activity and selectivity in many important chemical reactions. In this paper, density functional theory is used to study the adsorption configurations of oxygen in methanol on Pt(111) surface and dehydrogenation reaction (CH3OH → CH2O) at different coverage. It is found that methanol molecules prefer to adsorb at the top position of Pt(111) at various coverage levels. With the coverage increases, the adsorption capacity of methanol decreases rapidly, and then tends to flatten until the coverage reaches 1/6. The product of CH2O is formed by two-step dehydrogenation process. The energy barrier for both dehydrogenations increase first and then decreases with increasing coverage. The lowest energy barrier for both dehydrogenations occurs on the Pt(111) surface with coverage of 1/6 (Ea, OH = 0.66 eV, Ea, CH = 0.16 eV). Therefore, coverage of 1/6 is the optimal coverage for CH3OH generating CH2O on the Pt(111) surface.