Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/85999
Title: Theoretical Modelling and Facile Synthesis of a Highly Active Boron-Doped Palladium Catalyst for the Oxygen Reduction Reaction
Authors: Vo Doan, Tat Thang
Wang, Jingbo
Poon, Kee Chun
Tan, Desmond Chun Long
Khezri, Bahareh
Webster, Richard David
Su, Haibin
Sato, Hirotaka
Keywords: Electrocatalysts
Density Functional Theory
Issue Date: 2016
Source: Vo 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.
Series/Report no.: Angewandte Chemie International Edition
Abstract: A 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.
URI: https://hdl.handle.net/10356/85999
http://hdl.handle.net/10220/43911
ISSN: 1433-7851
DOI: 10.1002/anie.201601727
Rights: © 2016 Wiley-VCH Verlag GmbH &Co. KGaA,Weinheim.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:MAE Journal Articles

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