التفاصيل البيبلوغرافية
| العنوان: |
Catalytic activity of Pd ensembles incorporated into Au nanocluster for CO oxidation: A first-principles study |
| المؤلفون: |
Yuan, D.W. dwyuan@hnu.edu.cn, Liu, Z.R.1 |
| المصدر: |
Physics Letters A. Jun2011, Vol. 375 Issue 24, p2405-2410. 6p. |
| مصطلحات موضوعية: |
*PALLADIUM, *COLLOIDAL gold, *SET theory, *CATALYSIS, *CARBON monoxide, *OXIDATION, *INTERMEDIATES (Chemistry), *CHEMICAL reactions |
| مستخلص: |
Abstract: We investigated the catalytic activity of Pd atoms incorporated into Au(111) facet through first-principles calculations, and found that the Pd monomer, dimer, and trimer are highly reactive for the reaction of via association mechanism, in which an intermediate state (OOCO) is formed. Significantly, a low energy barrier (0.19–0.32 eV) was found for the formation of OOCO. The atomic oxygen left by reaction can be removed by another CO on Pd-decorated Au cluster via Langmuir–Hinshelwood or Eley–Rideal mechanism. Our studies indicate Pd ensembles incorporated into Au(111) facet markedly improve the catalytic activity of gold nanocluster. [Copyright &y& Elsevier] |
| قاعدة البيانات: |
Academic Search Index |