Assessing metal nitrides and metal carbides as supports for thermally stable single-atom catalysts
Single-atom catalysts supported on metal oxides have been demonstrated to exhibit exceptional activity while also maintaining single-atom stability. However, alternative supports such as metal nitrides and carbides have received far less attention. Herein, we use density functional theory to systematically investigate the relative thermal stability of single-atom catalysts over a host of transition metal nitride and carbide supports. By considering the binding and dimerization energies of isolated transition metal atoms across various surface facets, we identify transition metal/support pairs that show the most promise for high-density single-atom catalysts. We find that transition metal atoms can be stabilized on both defect sites and pristine surfaces over transition metal nitrides and carbides. Furthermore, we identify promising metal/support pairings that may be suitable for achieving both stable and high-density single-atom catalysts. Furthermore, these results provide valuable insights to guide synthesis efforts towards achieving stable single-atom transition metal catalysts.
- Research Organization:
- University of Wisconsin – Madison, WI (United States)
- Sponsoring Organization:
- National Energy Research Scientific Computing Center (NERSC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
- Grant/Contract Number:
- AC02-05CH11231; AC02-06CH11357; FG02-05ER15731
- OSTI ID:
- 3022316
- Journal Information:
- Chemical Engineering Journal, Journal Name: Chemical Engineering Journal Vol. 532; ISSN 1385-8947
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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