• 文献标题:   Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures
  • 文献类型:   Article
  • 作  者:   ARTYUSHKOVA K, KIEFER B, HALEVI B, KNOPGERICKE A, SCHLOGL R, ATANASSOV P
  • 作者关键词:  
  • 出版物名称:   CHEMICAL COMMUNICATIONS
  • ISSN:   1359-7345 EI 1364-548X
  • 通讯作者地址:   Univ New Mexico
  • 被引频次:   162
  • DOI:   10.1039/c3cc40324f
  • 出版年:   2013

▎ 摘  要

Our results validate the use of independent DFT predicted BE shifts for defect identification and constraining ambient pressure XPS observations for Me-N-x moieties in pyrolyzed carbon based ORR electrocatalysts. This supports the understanding of such catalysts as vacancy-and-substitution defects in a graphene-like matrix.