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Hydrogen Diffusion Guided Design of Pt‐Based Alloys for Inhibition of Butadiene Over‐Hydrogenation
Author(s) -
Hu Chaoquan,
Sun Jiahan,
Wang Dongjie,
Peng Mi,
Shao Mingyuan,
Zhu Qingshan,
Ma Ding
Publication year - 2019
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201900380
Subject(s) - 1,3 butadiene , selectivity , diffusion , alloy , hydrogen , materials science , adsorption , butene , chemistry , computational chemistry , chemical engineering , catalysis , combinatorial chemistry , thermodynamics , metallurgy , organic chemistry , physics , ethylene , engineering
Alloying Pt with other metals is an effective strategy to tune its performance towards selective hydrogenation reactions. Herein, we have demonstrated a process to screen Pt‐based alloys for inhibition of butadiene over‐hydrogenation with a model comprising isolated single atoms (ISA) embedded into Pt(111). DFT calculations reveal that the diffusion energy barrier of H co‐adsorbed with 1‐butene is a key parameter for the screening. The output from the ISA model was validated by testing several typical Pt‐based alloys towards butadiene hydrogenation. Furthermore, an unexpected higher selectivity to cis ‐2‐butene compared to the trans isomer and 1‐butene over the PtZn alloy was explored employing the ISA model.