清洁及氧修饰Cu(100)表面上CO加氢制甲醇反应的能量学

Translated title of the contribution: Reaction energetics for methanol synthesis from CO2/H2 over the clean and the oxygen-modified Cu(100) surfaces

汪海有*, 夏文生, 万惠霖, 区泽棠

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Clean and oxygen-modified Cu(100) surfaces have been used to model the metallic and the partially oxidized copper surfaces respectively. Activation energies for elementary reactions involved in the methanol synthesis from CO2/H2 over Cu(100) and Cu(100)-p(2×2) O surfaces have been calculated using bond order conservation-Morse potential approach. The following conclusions have been obtained : the main pathway for methanol formation can be expressed as "CO2,5→ HCOOs→H2COs→ CH3Os→ CH3OHs"; In comparison with that over the clean Cu(100) surface, each elementary reaction involved in methanol synthesis has a lower activation energy over the oxygen-modified Cu(100) surface; HCOO, is the common precursor intermediate for methanol and CO formations and the selectivity of methanol is governed by the relative reaction rate of hydrogenolysis of formate to the dissociation of formate (to COs+ OHs); Over the clean Cu(100) surface, the activation energy for formate hydrogenolysis is similar to that for formate dissociation to COs and OHs, while the former is much lower than the latter over the oxygen-modified Cu(100) surface. Judging by the activation energies, we conclude that methanol synthesis from CO2/H2 is more favorable over the partially oxidized copper surface than that over the metallic copper surface.

Translated title of the contributionReaction energetics for methanol synthesis from CO2/H2 over the clean and the oxygen-modified Cu(100) surfaces
Original languageChinese (Simplified)
Pages (from-to)x22-1124
Journal高等学校化学学报
Volume18
Issue number7
Publication statusPublished - 1997

Scopus Subject Areas

  • Chemistry(all)

User-Defined Keywords

  • Bond order conservation approach
  • Copper surface
  • Hydrogenation of CO
  • Methanol synthesis
  • Reaction energetics

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