Metal-organic frameworks (MOFs) are a new family of nanoporous functional materials that have shown potential applications in catalysis

due to their unique structural features. In this work

a combination of molecular simulation and density functional theory (DFT) calculation were employed to investigate the catalytic properties of metal-supported ZIF-8 with different metals (Pd

Ag

Pt and Au). First

the radial distribution function between these metal particles and the different atoms in ZIF-8 was analyzed from Monte Carlo (MC) and molecular dynamics (MD) simulations in order to determine the possible locations of the metal particles. Then

DFT calculations were performed at the generalized gradient corrected approximation (GGA) level with PW91 functional and the double numerical plus polarization (DNP) basis set. The binding energy was calculated to evaluate the relative stability of the metal particles (Pd

Ag

Pt and Au) in each site of the framework. The results showed that there were three types of interaction modes between the metals and the framework: carbon-metal-carbon (C-M-C)

metal-carbon (M-C) and metal-bond (M-bond) modes

where the first type was the most stable one. For the same interaction type

the order of the stability of ZIF-8 with different metals was: Pd > Ag > Pt > Au. At the same time

the catalytic activity of the metal-supported materials was also investigated using CO as probe molecule. The analysis of the Mulliken population and the electrostatic potential distributions of metals indicated that metal particles were the Lewis acid sites which were related to their capabilities of accepting an electron. The order of their catalytic activities was: Pd > Pt > Ag > Au. The results obtained in this work may provide useful information for the catalytic application of MOFs loaded with metals.