The Asian Network School and Workshop on Complex Condensed Matter Systems 2018

Uni- and bi-metallic small Pt and Ni clusters for fuel conversion applications: A DFT study

Not scheduled

15m

Suranaree University of Technology

School

Speaker

Alexandra Santos-Putungan

Description

An ab initio density functional theory study was performed to investigate the adsorption of C and OH on small uni-metallic (Pt3 and Ni3) and bi-metallic (Pt2Re and Ni2Fe) clusters that could be potentially used for energy conversion applications. We observed that the HOMO-LUMO gaps show good stability and reactivity of the clusters. Furthermore, the introducing foreign atoms (Re and Fe) provides useful insights in designing and fine-tuning of these catalysts for energy conversion applications such as CO/CO2 methanation and hydrogenation reactions. Moreover, we observed that Pt3 and Pt2Re clusters bind with C and OH moderately, which could be utilized further for energy conversion.

Reference:
IOP Conf. Series: Journal of Physics: Conf. Series 1039 (2018) 012029