Computational Study of Low-Energy Pt-Ion Implantation into Graphene for Single-Atom Catalysis

Single-atom
catalysts (SACs) represent the ultimate goal of nanocatalysis
fields. However, complex synthesis processes and pyrolysis inactivation
problems are the two main challenges that plague the development of
SACs. In this work, we propose that the ultralow-energy ion-implantation
(ULEII) method could be utilized to simply and efficiently synthesize
stable SACs. Our simulation results of Pt-ion implantation into graphene
indicate that the total doping efficiency, including direct displacement
doping and indirect trap doping, can be effectively optimized by delicately
adjusting the energy of incident ions. Further systematic molecular
dynamics simulations and first-principles calculations demonstrate
that irradiation-induced vacancy defects can effectively capture and
anchor adsorbed metal atoms on the graphene surface. The stability
and migration characteristics of various defects are also clearly
elucidated. Theoretically, by selecting an optimal ion energy, the
ULEII method can achieve a doping efficiency as high as 73.4% .