| 研究実績の概要 |
In the third year we focused our research on theoretical design of the novel type of effective electrocatalysts for energy conversion. In particular we investigated the interface effects on catalytic reactions. Using density-functional theory we have studied the catalytic activity for the oxygen reduction reaction (ORR) of a hexagonal boron nitride (h-BN) monolayer deposited on Au(111) surface and decorated by a small gold nanoparticles (Au-NPs). We have shown that Au-NP deposited on the h-BN/Au(111) surface can provide catalytically active sites for effective ORR at the perimeter interface with the support. Stabilization of oxygen at the perimeter interface between Au-NP and h-BN/Au(111) support promotes OOH* dissociation opening effective 4-electron pathway of ORR with formation of H2O. It is suggested that increase in the perimeter interface area between the supported Au-NP and the surface would result in increase of the ORR activity. Our calculations demonstrate the ability to functionalize inert materials for the ORR and open new way to design effective Pt-free catalysts for fuel cell technology In addition a systematic investigation is performed on H2 dissociation on the small Ti2O4- clusters with the use of the fully automated reaction path search techniques, i.e., anharmonic downward distortion following (ADDF) and artificial force induced reaction (AFIR) methods, implemented in the global reaction route mapping (GRRM) program. For each system, the most stable structure, low-energy isomers, and a network of isomerization pathways are determined.
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