122nd General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Grand Ballroom
Time 10월 19일 (금요일) 11:00~12:30
Code PHYS.P-223
Subject DFT study into subnanometer cobalt clusters interaction with pristine/defective graphene: Nucleation and HER activity
Authors Jun Ren, Nasir Shahzad, Chan Kyung Kim*
Department of Chemistry & Chemical Engineering , Inha University, Korea
Abstract The cobalt nanoparticles adsorbed on graphene are new catalysis systems of interest for Fischer-Tropsch synthesis (FTS) to obtain clean fuel hydrocarbons. Graphene decorated with Co nanoparticles, especially, could be a nice alternative material for catalysis in CO+H2 reaction. On the basis of first-principles calculation, we have analysed the binding of Con cluster (n=1-7) with pristine (PGr) and defective (DGr) graphene. Our analysis shows that the electronic structure of the graphene-supported Co subnano-clusters based on metal-support interactions plays a significant role in the catalytic activity, and the interaction between the Con clusters and the graphene is rather local. Our results also show that the bigger the size of Con clusters, the smaller the interaction between the clusters and the supports, and thus the lower its structural distortion. In addition, the nucleation of Con clusters on PGr is thermodynamically favourable, but the opposite trend was obtained on DGr. Both the pristine and defective surfaces facilitate agglomeration of Co6 cluster, implying that the graphene support remarkably promotes and even prevents the sintering process of small Co clusters. The Bader charge also showed that both Cobalt and graphene support are responsible for the charge state of Co clusters. In addition, the HER activity on the Con/PGr and Con/DGr systems have been examined by H adsorption calculations. The good HER catalytic behaviour of Con/graphene system is proved to be the best HER catalyst embedded in defect lattice sites of graphene.
E-mail john.renjun@gmail.com