촉매 CO 산화를위한 Ni 도핑 된 MoS2 : DFT 연구

Abstract

The investigation of CO oxidation on Ni doped MoS2 is performed by the means of first principles calculation. The substituted Ni atom with high bind- ing energy of 4.23 eV and high diffusion barrier of 1.95 eV indicates that introducing a dopant atom could make a strong bond and bind stably with monolayers which, subsequently, can be used as a single atom catalyst. Both the LH and ER mechanisms are comparably studied, however, the reaction process is proceed only through the LH mechanism with a two step route ( CO + O2 → OOCO → CO2 + O and O + CO → CO2 ) facing energy barrier of 0.79 eV and 0.21 eV, respectively. The low energy barrier in LH mechanism shows the good catalytic behavior of Ni doped MoS2 . This study proposes that the doping of a non-noble metal atom on a chemically inactive monolayer like MoS2 could be a promising way to get a low cost single atom catalyst for further studies.