• 文献标题:   Substrate augmented catalytic activity towards NRR: A case study of Li doped Al clusters on defective graphene
  • 文献类型:   Article
  • 作  者:   SAMAL PP, POONAM, KRISHNAMURTY S
  • 作者关键词:   al cluster, dft, n2 activation, redshift, al12li, li doping, c3 defective graphene
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:  
  • 被引频次:   4
  • DOI:   10.1016/j.apsusc.2021.150586 EA JUL 2021
  • 出版年:   2021

▎ 摘  要

Density Functional Theory (DFT) based methods are applied to examine the potential of lithium doped aluminium clusters consisting of 3-13 atoms for dinitmgen molecule activation in terms of N N bond length, redshift in N N bond stretching frequency, nitrogen interaction energy and frontier molecular orbitals analysis. The present work highlights the role of monovacant C-3 defective graphene as a support in fine tuning the catalytic activity of Li doped Al clusters for reduction of N-2. Fundamental insights to synergic binding of clusters with defective graphene is brought out and its role in enhancing activation of dinitmgen molecule is explained. Supported Aln-1Li clusters with six or more atoms are noted to be more active towards N-2 molecule activation as compared to the clusters without support. Dinitrogen molecule undergoes a maximum bond elongation of 1.56 angstrom corresponding to redshift of 1690 cm(-1) on Al7Li@graphene and Al12Li@graphene. This is maximum value reported in context of activation for N-2 molecule till date.