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Theoretical Modelling and Facile Synthesis of a Highly Active Boron‐Doped Palladium Catalyst for the Oxygen Reduction Reaction
Author(s) -
Vo Doan Tat Thang,
Wang Jingbo,
Poon Kee Chun,
Tan Desmond C. L.,
Khezri Bahareh,
Webster Richard D.,
Su Haibin,
Sato Hirotaka
Publication year - 2016
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201601727
Subject(s) - catalysis , palladium , x ray photoelectron spectroscopy , oxygen , oxygen reduction reaction , boron , dissociation (chemistry) , doping , materials science , cathode , chemical engineering , chemistry , inorganic chemistry , electrode , electrochemistry , organic chemistry , optoelectronics , engineering
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 O 2 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.