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RISS 인기검색어
- 검색키워드
- 저자 : Cai-Chao Ye (검색결과 3 건)
- 무료
- 기관 내 무료
- 유료
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DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface
Ye, Cai-Chao,Sun, Jie,Zhao, Feng-Qi,Xu, Si-Yu,Ju, Xue-Hai Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.7
The adsorption and decomposition of trimethylene oxide ($C_3H_6O$) molecule on the Al(111) surface were investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employed a supercell ($6{\times}6{\times}3$) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between $C_3H_6O$ molecule and Al atoms induce the C-O bond breaking of the ring $C_3H_6O$ molecule. Subsequently, the dissociated radical fragments of $C_3H_6O$ molecule oxidize the Al surface. The largest adsorption energy is about -260.0 kJ/mol in V3, V4 and P2, resulting a ring break at the C-O bond. We also investigated the decomposition mechanism of $C_3H_6O$ molecules on the Al(111) surface. The activation energies ($E_a$) for the dissociations V3, V4 and P2 are 133.3, 166.8 and 174.0 kJ/mol, respectively. The hcp site is the most reactive position for $C_3H_6O$ decomposing.
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DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface
Cai-Chao Ye,Jie Sun,Fengqi Zhao,Siyu Xu,Xue-Hai Ju 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.7
The adsorption and decomposition of trimethylene oxide (C3H6O) molecule on the Al(111) surface were investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employed a supercell (6 × 6 × 3) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between C3H6O molecule and Al atoms induce the C-O bond breaking of the ring C3H6O molecule. Subsequently, the dissociated radical fragments of C2H6O molecule oxidize the Al surface. The largest adsorption energy is about −260.0 kJ/mol in V3, V4 and P2, resulting a ring break at the C-O bond. We also investigated the decomposition mechanism of C3H6O molecules on the Al(111) surface. The activation energies (Ea) for the dissociations V3, V4 and P2 are 133.3, 166.8 and 174.0 kJ/mol, respectively. The hcp site is the most reactive position for C3H6O decomposing.
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Song, Jiali,Li, Chao,Ye, Linglong,Koh, Changwoo,Cai, Yunhao,Wei, Donghui,Woo, Han Young,Sun, Yanming The Royal Society of Chemistry 2018 Journal of Materials Chemistry A Vol.6 No.39
<P>A novel strategy involving judiciously fusing one thiophene/thieno[3,2-<I>b</I>]thiophene on only one side of an indacenodithiophene (IDT) unit to extend IDT backbone conjugation was developed, and three A-D-A type non-fullerene small molecules (TPT-2F, TPTT-2F, and TPTTT-2F) were designed and synthesized to investigate the influence of the extent of IDT core conjugation on their photovoltaic properties. Extending the IDT core conjugation could broaden absorption, upshift the lowest unoccupied molecular orbital (LUMO) energy level, enhance electron mobility, and increase intermolecular π-π stacking. When these three non-fullerene acceptors were applied in organic solar cells (OSCs), simultaneous enhancement of the open-circuit voltage (<I>V</I>oc), short-circuit current (<I>J</I>sc), and fill factor (FF) was obtained, with the degree of enhancement following the order TPT-2F < TPTT-2F < TPTTT-2F. As a result, the TPTTT-2F based OSCs yielded a high PCE of 12.03%. To the best of our knowledge, the PCE of 12.03% is among the highest values for asymmetric non-fullerene acceptor based OSCs so far. These results demonstrate that extending the conjugation of the IDT core is an effective approach to design highly efficient asymmetric non-fullerene acceptors.</P>
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