Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 27(19), p. 18010-18017
DOI: 10.1039/c7cp02152f
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Surface restructuring of Cu-based single-atom alloy catalysts under reaction conditions: the essential role of adsorbates
Journal article published in 2017 by
Kunran Yang 
,
Bo Yang
,
Bo Yang
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Abstract
The stabilities and catalytic performances of single-atom alloy (SAA) structures under the reaction conditions of acetylene hydrogenation are thoroughly examined utilizing density functional theory (DFT) calculations.