(361f) Role of Mo on Single-Walled Carbon Nanotubes Nucleation Catalyzed By MgO-Supported Co
AIChE Annual Meeting
2017
2017 Annual Meeting
Nanoscale Science and Engineering Forum
Graphene 2-D Materials: Synthesis, Functions and Applications II
Tuesday, October 31, 2017 - 2:10pm to 2:30pm
In this work, we use DFT calculations to study the interactions of a cobalt cluster with the MgO support in the presence and absence of Mo, and the effects of C addition to the system. First, we conduct ab initio thermodynamics simulations to find the most stable oxidation state of Mo in bulk MgO. We use this oxidation state of Mo in our subsequent calculations. The doping of 2nd and 3rd layer of MgO by Mo, and in both cases near and far positioning of Mo atoms with respect to each other is studied. Next, a small nanotube cap represented by a graphene fragment is brought into contact with the cobalt carbide cluster to study the energetics and influence of Mo on nucleation and first stage of SWCNT formation. In addition, we also investigate the effect of oxygen on the SWCNT nucleation and formation from a cobalt carbide supported by MgO, in the presence and absence of Mo.