dc.contributor.authorVo Doan, Tat Thang
dc.contributor.authorWang, Jingbo
dc.contributor.authorPoon, Kee Chun
dc.contributor.authorTan, Desmond Chun Long
dc.contributor.authorKhezri, Bahareh
dc.contributor.authorWebster, Richard David
dc.contributor.authorSu, Haibin
dc.contributor.authorSato, Hirotaka
dc.identifier.citationVo Doan, T. T., Wang, J., Poon, K. C., Tan, D. C. L., Khezri, B., Webster, R. D., et al. (2016). Theoretical Modelling and Facile Synthesis of a Highly Active Boron-Doped Palladium Catalyst for the Oxygen Reduction Reaction. Angewandte Chemie International Edition, 55(24), 6842–6847.en_US
dc.description.abstractA highly active alternative to Pt electrocatalysts for the oxygen reduction reaction (ORR), which is the cathode-electrode reaction of fuel cells, is sought for higher fuel-cell performance. Our theoretical modelling reveals that B-doped Pd (Pd-B) weakens the absorption of ORR intermediates with nearly optimal binding energy by lowering the barrier associated with O2 dissociation, suggesting Pd-B should be highly active for ORR. In fact, Pd-B, facile synthesized by an electroless deposition process, exhibits 2.2 times and 8.8 times higher specific activity and 14 times and 35 times less costly than commercial pure Pd and Pt catalysts, respectively. Another computational result is that the surface core level of Pd is negatively shifted by B doping, as confirmed by XPS, and implies that filling the density of states related to the anti-bonding of oxygen to Pd surfaces with excess electrons from B doping, weakens the O bonding to Pd and boosts the catalytic activity.en_US
dc.description.sponsorshipASTAR (Agency for Sci., Tech. and Research, S’pore)en_US
dc.description.sponsorshipMOE (Min. of Education, S’pore)en_US
dc.relation.ispartofseriesAngewandte Chemie International Editionen_US
dc.rights© 2016 Wiley-VCH Verlag GmbH &Co. KGaA,Weinheim.en_US
dc.subjectDensity Functional Theoryen_US
dc.titleTheoretical Modelling and Facile Synthesis of a Highly Active Boron-Doped Palladium Catalyst for the Oxygen Reduction Reactionen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.contributor.schoolSchool of Mechanical and Aerospace Engineeringen_US
dc.contributor.schoolSchool of Physical and Mathematical Sciencesen_US

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