| 학회 |
한국공업화학회 |
| 학술대회 |
2019년 봄 (05/01 ~ 05/03, 부산 벡스코(BEXCO)) |
| 권호 |
23권 1호 |
| 발표분야 |
우수논문(구두)_박사과정 |
| 제목 |
Fundamental Mechanisms of Reversible Dehydrogenation of Formate on N-Doped Graphene-Supported Pd Nanoparticles |
| 초록 |
We investigated the reaction pathways for reversible HCOO– dehydrogenation and HCO3– hydrogenation on N-doped graphene-supported Pd nanoparticles (Pd12NC-G, -N1G, -N2G, and -N3G) using DFT calculations and proposed key factors for enhancing the reaction efficiency. For this, an anion environment caused by HCOO– and HCO3– was simulated by designing two-sided Pd12NC-G systems with extra electrons. We demonstrated that the desorption of hydrogen was the potential limiting step for reversible reactions in all surfaces. Interestingly, the Pd12NC-N2G with the proper amount of N dopants showed optimal hydrogen adsorption strength depending on the smallest d-band center and spin density, resulting in the lowest energy barriers for HCOO– dehydrogenation (0.76 eV) and HCO3– hydrogenation (0.96 eV). Consequently, we found that the appropriate nitrogen dopants can provide the optimal balance for the reversible reactions. |
| 저자 |
신동윤1, 김민수1, 권정안1, 신연정1, 윤창원2, 임동희1
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| 소속 |
1충북대, 2한국과학기술(연) |
| 키워드 |
DFT; Formate dehydrogenation; Hydrogen
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| E-Mail |
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