| 학회 |
한국화학공학회 |
| 학술대회 |
2019년 가을 (10/23 ~ 10/25, 대전컨벤션센터) |
| 권호 |
25권 2호, p.1961 |
| 발표분야 |
촉매 및 반응공학 (Catalysis and Reaction Engineering) |
| 제목 |
Role of the Zn atomic arrangements in Enhancing the Activity and Stability of the Kinked Cu(211) site in CH3OH Production by CO2 Hydrogenation and Dissociation: First-principles Microkinetic Modeling Study |
| 초록 |
We unravel the beneficial role of the Zn ensemble (in particular, an a single Zn atom) in the sixfold-coordinated kinked (Cu-vacant) site of the stepped Cu(211) for enhancing the reactivity and durability of catalyst in the CH3OH production from CO2 and H2. Our results exhibit that the Zn atoms at the 7 fold-coordinated site of the Cu(211) tend to be isolated and acts as the modifier to suppress the loss of Cu atoms from the Cu(211). Second, we find that the catalysis of CH3OH synthesis strongly depends on the type of defects at the Cu(211). In particular, the single Zn atom-substituted stepped site in the Cu(211) is found to have the superior catalytic activity (TOF=3.07×10-5 s-1 @ P=75bar and T=523K) toward the CH3OH formation compared to the traditionally-known active Cu(211) (TOF=2.73×10-7 s-1).The increased catalysis in the Zn-associated site is related to the significant enhancement of the surface affinity toward the adsorbate having the oxygen moiety leading higher activity toward adsorbate reduction. |
| 저자 |
조덕연1, 함형철2, 이관영1
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| 소속 |
1고려대, 2인하대 |
| 키워드 |
촉매; 반응공학
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| E-Mail |
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| 원문파일 |
초록 보기 |
