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  • 09월 04일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 DFT approach for the chemisorbed hydrogen on NaY-FAU zeolite

2014년 8월 28일 13시 51분 50초
PHYS.P-406 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 15일 (수요일) 16:00~19:00
저자 및
김대진, 정동현, 국혜인, 최기항1, 최승훈*
(주)인실리코, Korea
1고려대학교 화학과, Korea
Porosity and robustness of faujasite zeolites are used in the wide range of industry and NaY faujasite is one of the candidates for the hydrogen storage material. In order to store hydrogen at moderate temperature and pressure, chemisorption of hydrogen on the surface of the porous framework is required and the source of hydrogen is derived generally from the bond cleavage of H2 molecules on the metal cluster such as Pt and Pd. Hydrogen spillover can be expected when the hydrogen atoms generated at surface of the metal cluster migrate and make a strong covalent bond to the reservoir or NaY zeolite. In this work, hydrogen atoms are assumed to be prepared by catalysts and we investigated where and how the hydrogen is located on the surface of NaY zeolite. Acidic and basic sites on NaY can influence the electronic state of hydrogen bound to the framework as chemisorption. Density functional theory (DFT) calculation showed the most hydrogen atoms bind together and make hydrogen molecules which are physically adsorbed on the surface of the NaY. Rest of hydrogen atoms donate or receive an election to or from the NaY framework and becomes proton or hydride ion. The binding sites and charge states of the protons and hydride ions by this work will be the key to understanding the characteristics of hydrogen spillover at NaY zeolite.