Silver Nanoparticles for Catalysis of Hydrogen Peroxide Decomposition: Atomistic Modeling
- PDF / 333,480 Bytes
- 5 Pages / 432 x 648 pts Page_size
- 89 Downloads / 206 Views
6LOYHU1DQRSDUWLFOHVIRU&DWDO\VLVRI+\GURJHQ3HUR[LGH'HFRPSRVLWLRQ$WRPLVWLF 0RGHOLQJ
5LOH\73DXOVHQDQG'PLWUL6.LOLQ 'HSDUWPHQWRI&KHPLVWU\8QLYHUVLW\RI6RXWK'DNRWD(&ODUN6W 9HUPLOOLRQ6'86$ $%675$&7 7KHLQWHUHVWLQDGRSWLQJK\GURJHQSHUR[LGH+2 URFNHWSURSXOVLRQV\VWHPVKDV UHNLQGOHGEHFDXVH+2LVPRUHHQYLURQPHQWDOO\IULHQGO\WKDQDOWHUQDWLYHSURSHOODQWVKDVDKLJK GHQVLW\WRPD[LPL]HWKHR[LGL]HUWRIXHOUDWLRDQGLVDEOHWREHVWRUHGQRQFU\RJHQLFDOO\ 6LPXODWLRQVXWLOL]LQJDELQLWLRPROHFXODUG\QDPLFVKDYHEHHQJHQHUDWHGWRDQDO\]HWKH GHFRPSRVLWLRQRI+2RQWKHVXUIDFHRIDVLOYHU$J PHWDOFOXVWHU7KHHOHFWURQLFVWUXFWXUHIRU DQDWRPLFPRGHORIJDVHRXV+2PROHFXOHVLQWKHYLFLQLW\RIDQ$JFOXVWHU±RQHFHQWUDO$J DWRPFRRUGLQDWHGE\WKHUHPDLQLQJWZHOYH$JDWRPV±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`DQG^`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
Data Loading...