| 학회 | 한국화학공학회 |
| 학술대회 | 2015년 봄 (04/22 ~ 04/24, 제주 ICC) |
| 권호 | 21권 1호, p.994 |
| 발표분야 | 촉매 및 반응공학 |
| 제목 | The First-Principles approach to the interplay of Ligand Effect and Strain Effect in Enhanced Dehydrogenation of HCOOH on the Bimetallic M-Pd Core-Shell Catalyst |
| 초록 | Formic acid (HCOOH) is a low-toxic chemical that can be easily stored, transferred, and handled. Currently, it was found that among the noble metal catalysts, the activity for the H 2 production via HCOOH decomposition is enhanced on Pd catalysts, however, the selectivity to H 2 production is still to be improved. To solve such issue, the bimetallic alloy Metal-Pd Core-Shell has been proposed to improve both the catalytic activity and selectivity of Pd toward H 2 production from HCOOH decomposition. In this work, we constructed metal core, such as Ir, Pt, Au, Cu, Ag and Rh with the monolayer Pd-Shell. Our results indicate that Pdmono/Cu (111) has the best H 2 productivity and selectivity, due to the drastic transfer of charge from Cu-core to the surface Pd atoms, which ultimately modifies the electronic structure of the Pd-shell. Moreover, the electronic structure of the Pd-shell is changed by synergistic effect of the compressive strain effect and the ligand contribution. This work hints on the importance of properly engineering the surface activity of the M-Pd core-shell catalysts by the interplay between ligand and strain effects. |
| 저자 | 조진원 1 , 이상헌 1 , 한종희 1 , 남석우 1 , 이관영 2 , 함형철 1 |
| 소속 | 1 한국과학기술(연), 2 고려대 |
| 키워드 | Core-Shell ; DFT ; Computational Simulation |
| VOD | VOD 보기 |
| 원문파일 | 초록 보기 |
