• 文献标题:   Adsorption of Transition-Metal Clusters on Graphene and N-Doped Graphene: A DFT Study
  • 文献类型:   Article
  • 作  者:   JIN CK, CHENG LH, FENG G, YE RP, LU ZH, ZHANG RB, YU XH
  • 作者关键词:  
  • 出版物名称:   LANGMUIR
  • ISSN:   0743-7463
  • 通讯作者地址:  
  • 被引频次:   16
  • DOI:   10.1021/acs.langmuir.1c03187
  • 出版年:   2022

▎ 摘  要

Using the dispersion-corrected density functional theory (DFT-D3) method, we systematically studied the adsorption of 15 kinds of transition-metal (TM) clusters on pristine graphene (Gr) and N-doped graphene (N-Gr). It has been found that TMn (n = 1-4) clusters adsorbed on the N-Gr surface are much stronger than those on the pristine Gr surface, while 3d series clusters present similar geometries on Gr and N-Gr surfaces. The most preferred sites of TMs migrate from hollow to bridge to the top site on the Gr surface along the d series in the periodic table, while the preferred sites of TMs migrate in a much more complex manner on the N-Gr surface. It has also been found that charge transfer decreases along the d series for adsorbed clusters on both surfaces, but adsorbed clusters present less charge transfer on the N-Gr surface is that some TM (Tc, Ru, and Re) clusters change the growth mechanism from the surface to the two-dimensional (2D) growth mode on the N-Gr surface. At last, it dispersed on the N-Gr surface than on the pristine Gr surface due to growth and than on the Gr surface. What is more interesting three-dimensional (3D) growth mode on the Gr has been found that adsorbed clusters are more average aggregation energies.