full2010.pdf - page 392

354
¦»žŸ¨„µ¦ª·‹´¥
„µ¦«¹„¬µ„µ¦—¼—°¤Ã¤Áœ¸¥œ H-ZSM-5 zeolite —o ª¥ª·›¸ „µ¦‡Îµœª–šµŠÁ‡¤¸‡°¤¡·ªÁ˜°¦r ץčo¦³Á¸¥
ª·›¸ ONIOM ‡Îµœª– HF ¨³ DFT(B3LYP) š¸É ¦³—´„µ¦‡Î µœª– HF/6-31G(d,p) ¨³ B3LYP/6-31G(d,p) ¤¸‡nµ
¡¨´ŠŠµœ„µ¦—¼ —Ž´(adsorption energy) Ášnµ„´ -16.18, -17.06 kcal/mol 宦´ Â‹Îµ¨°Š 5T-quantum cluster ¨³
12T: ONIOM2 model ¤¸‡nµ¡¨´ŠŠµœ„µ¦—¼ —Ž´ Ášnµ„´ -23.59, -24.41 kcal/mol ˜µ¤¨Îµ—´ ×¥Á„·—ž’·„·¦·¥µ¦·Áª–
°³˜°¤°°„Ž· Á‹œ °ŠŽ¸Ã°Å¨˜rœ· — H-ZSM-5 Ž¹ÉŠÁž}œ¦· Áª–š¸É¤¸‡ªµ¤®œµÂœnœ °Š°· Á¨È„˜¦°œ¼Š ž¦³‹» ¨ °Š
°¤Ã¤Áœ¸¥‹³—¼—¥¹—°¥¼n„´ž¦³‹»ª„ °ŠÃž¦˜°œ °ŠŽ¸Ã°Å¨˜rœ·— H-ZSM-5 Ÿ¨š¸Éŗo œ´ œ»œªnµÄœ¦³¤¸„µ¦
—¼—Ž´Â°¤Ã¤Áœ¸¥œÃ‡¦Š¦oµŠŽ¸Ã°Å¨˜r œ·— H-ZSM-5 ŗo ¨³µ¤µ¦™—¼—Ž´Å—o—¸¤µ„ ¹Êœ˜µ¤¦³—´¦³Á¸¥ª·›¸ „µ¦
‡Îµœª–š¸É ¼Š ¹Êœ ¨³„µ¦ ¥µ¥ œµ— °ŠÃ‡¦Š¦oµŠŽ¸Ã°Å¨˜r ‹µ„„µ¦‡Îµœª–œ´œ» œªnµŽ¸ ðŨ˜rœ· — H-ZSM-5
µ¤µ¦™—¼—°¤Ã¤Áœ¸¥Å—o Ž¹ÉŠŸ¨„µ¦‡Î µœª–š¸Éŗo¤¸‡ªµ¤°—‡¨o°Š„´Ÿ¨„µ¦š—¨°Š (°»¬µ °oœš°Š. 2543)
‡Îµ °‡»–
®œnª¥ª·‹´¥Á‡¤¸‡°¤¡·ªÁ˜°¦r µ µÁ‡¤¸ ‡–³ª·š¥µ«µ˜¦r ¤®µª·š¥µ¨´¥š´„¬·– ¨³«¼œ¥rœµÃœÁš‡ÃœÃ¨¥¸
®nŠ¤®µª·š¥µ¨´¥Á„¬˜¦«µ˜¦r
Á°„µ¦°oµŠ°·Š
°»¬µ °oœš°Š œ·œœµšr ͘· ¦·¼ ¦–r ¨³›´µ ¡´œ§š›·Í —ε. (2543). „µ¦Îµ´—°¤Ã¤Áœ¸¥‹µ„œÊεš·Ê Š‹µ„把µœ
°» ˜µ®„¦¦¤°µ®µ¦š³Á¨Ân ȊĜ‹´Š®ª´—Š ¨µ —oª¥Ž¸Ã°Å¨˜r, Šµœª·‹´¥šµŠÁ‡¤¸£µ‡ª·µÁ‡¤¸ ¨³£µ‡ª· µ
¸ªª·š¥µ ‡–³ª·š¥µ«µ˜¦r: ¤®µª·š¥µ¨´¥š´„¬·–.
Dapprich, S., Komaromi, I., Byun, K. S., Morokuma, K. and Frisch, M. (1999). A new ONIOM implementation
in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field
derivatives . Journal of Molecular Structure. (Theochem) . 461-462 : 1-21.
Ebner, C., Onthong, U. and Probst. M. (2005). Computational study of hydrated phosphate anions.
Journal of Molecular Liquids. 118, 15– 25.
Kokotailo, G.T., Lawton, S.L., Olson, D.H. and Meier, W.M. (1978). Structure of Synthetic Zeolite ZSM-5.
Nature. 272 : 2-15.
Namuangruk, S.,Tantanak, D. and Limtrakul, J. (2006). Application of ONIOM calculations in the study of the
effect of the zeolite framework on the adsorption of alkenes to ZSM-5. Journal of Molecular
Structure. 256: 113-121.
Yasyerli, S., Ar, I., Dogu, G. and Dogu, T. (2002). Chemical engineering and Processing: Removal of
hydrogen sulfide by clinoptiolite in a fixed bed adsorber. 28 January. Turkey: Ankara.