The hexagonal boron nitride (h-BN) is an insulator and used as an inert support to examine the catalytic reaction by metal clusters. To examine the effect of chemically inert h-BN on the catalytic activity, we carried out DFT calculations for the O<sub>2</sub> adsorption and CO oxidation by gold clusters supported on h-BN, and found an "electron pushing effect" [1]. It is also demonstrated that h-BN nanosheets on the inert gold surface can be functionalized by interaction with the gold support and become active electrocatalysts, through theoretical suggestion and experimental proof [2-7]. Two reactions of key importance for the development of a sustainable energy cycle - the oxygen reduction reaction (ORR) and the hydrogen evolution reaction (HER) are considered. It is shown theoretically that the h-BN/Au(111) perimeter interfaces serve as active sites both for ORR and HER. In the case of ORR such sites provide stabilization of oxygen and promote dissociation of OOH intermediate onto O and OH opening effective 4-electron pathway for oxygen reduction to water. In the case of HER our theoretical evaluations suggest that some of edge atoms of h-BN islands on Au(111) provide energetically favored sites for adsorbed hydrogen. Further increase in catalytic activity of the considered systems can be achieved by decorating them by gold nanoparticles which results in formation of the additional adsorption sites for O and H adsorption [6,7].<br/><br/>

Theoretical suggestion and experimental proof for functionalization of h-BN by gold as electrocatalysts for ORR and HER

256th National Meeting (2018)

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