Experimental and computational studies of formic acid dehydrogenation over PdAu: influence of ensemble and ligand effects on catalysis

Title
Experimental and computational studies of formic acid dehydrogenation over PdAu: influence of ensemble and ligand effects on catalysis
Authors
임태훈남석우한종희최선희함형철윤창원박현서조진원이진희전미나리드완
Keywords
개미산; Energy Storage; 에너지 저장; Hydrogen production; 수소생산; Catalyst; 촉매; Hydrogen Storage; 수소저장; Formic acid
Issue Date
2016-08
Publisher
Journal of materials chemistry. A, Materials for energy and sustainability
Citation
VOL 4, NO 37-14147
Abstract
The critical role of the ligand effect and ensemble effect in enhancing formic acid (FA) dehydrogenation over PdAu catalysts was highlighted by both experimental and theoretical studies. FA dehydrogenation energy was calculated by DFT on PdAu model catalysts of different surface atomic arrangements. The Pd3Au1 surface exhibited the lowest reaction energy and kinetic barrier for FA dehydrogenation among four different PdAu surfaces. The Pd trimer played a critical role in stabilizing reaction intermediates. The experimental FA dehydrogenation activity of three different PdAu catalysts supported the theoretical results. In addition, the electronic interaction between the surface and subsurface layers also proved to contribute to the improved catalytic activity of PdAu catalysts via modification of Pd d states.
URI
http://pubs.kist.re.kr/handle/123456789/64680
ISSN
2050-7488
Appears in Collections:
KIST Publication > Article
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