Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach

被引：0
作者：
Niko Prasetyo
Hanan Rizal Wicaksono
机构：
[1] Universitas Gadjah Mada,Department of Chemistry, Faculty of Mathematics and Natural Sciences
来源：
Journal of Molecular Modeling | 2022年 / 28卷
关键词：
CO; DFT; γ-Alumina; Pt cluster; Adsorption and activation of CO;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We performed a structural investigation on the adsorption and activation of CO2 molecules on different sized Pt clusters to study the effect of Pt cluster size on CO2 adsorption. Several Ptx clusters (x = 1–5 and 13) were analyzed to represent metal dispersion on surfaces and nanoscale metal clusters. For (110) γ-alumina surfaces, the Pt2 cluster site was the most stable. In addition, the Pt3 cluster site was the most stable for CO2 adsorption on Pt/Al2O3. Charge transfer from Pt clusters to CO2 was critical for CO2 activation.
引用
收藏
相关论文
共 123 条
  • [1] Roy SC(2010)undefined ACS Nano 4 1259-1278
  • [2] Varghese OK(2010)undefined Kinet Catal 51 609-614
  • [3] Paulose M(1975)undefined J Phys Chem 79 1280-1284
  • [4] Grimes CA(2003)undefined Inorg Chem 42 436-445
  • [5] Gavrilov VY(2007)undefined J Phys Chem C 111 14870-14880
  • [6] Zakharov RS(2021)undefined J Catal 395 1-9
  • [7] Rosynek MP(2008)undefined Phys Rev Lett 100 1-4
  • [8] Casarin M(2014)undefined Wiley Interdiscip Rev Comput Mol Sci 4 15-25
  • [9] Falcomer D(1996)undefined Phys Rev B Condens Matter Mater Phys 54 1703-1710
  • [10] Glisenti A(2021)undefined Phys Chem Chem Phys 23 7164-7177
12345678910