Experimental and computational studies of formic acid dehydrogenation over PdAu: influence of ensemble and ligand effects on catalysis
- Experimental and computational studies of formic acid dehydrogenation over PdAu: influence of ensemble and ligand effects on catalysis
- 임태훈; 남석우; 한종희; 최선희; 함형철; 윤창원; 박현서; 조진원; 이진희; 전미나; 리드완
- 개미산; Energy Storage; 에너지 저장; Hydrogen production; 수소생산; Catalyst; 촉매; Hydrogen Storage; 수소저장; Formic acid
- Issue Date
- Journal of materials chemistry. A, Materials for energy and sustainability
- VOL 4, NO 37-14147
- 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.
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