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Core–Shell Nanocatalyst Design by Combining High‐Throughput Experiments and First‐Principles Simulations
Author(s) -
Rao Peela Nageswara,
Zheng Weiqing,
Lee Ivan C.,
Karim Ayman M.,
Vlachos Dionisios G.
Publication year - 2013
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201300553
Subject(s) - bimetallic strip , catalysis , materials science , throughput , alloy , characterization (materials science) , nanotechnology , metal , chemical engineering , chemistry , computer science , organic chemistry , metallurgy , engineering , telecommunications , wireless
Despite significant research efforts, designing bimetallic catalysts rationally remains a challenging task. Herein, we combine the strengths of high‐throughput experiments and DFT calculations synergistically to design new core–shell bimetallic catalysts. The total oxidation of propane is used as a probe, proof‐of‐concept reaction. The methodology is successful in designing three bimetallic catalysts. Of these catalysts, AgPd is cheaper, more active than the existing most active single‐metal catalyst (Pt), and stable under the reaction conditions. Extended X‐ray absorption fine structure characterization confirms the formation of a bimetallic alloy. This study provides a path forward for designing bimetallic catalysts rationally for vapor phase metal‐catalyzed reactions.