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‹µ„ǦŠ¦oµŠÂ—Š°´ œ˜¦„·¦·¥µ¦³®ªnµŠ ZSM-5 „´ CuNO3 ‹³Á®Èœªnµ°³˜°¤ °Šµ¦ž¦³„°Á· ŠŽo°œ
°Šš°ŠÂ—ŠÁ„·—°´œ˜¦„· ¦·¥µš¸É¦·Áª–°³˜°¤°°„Ž·Á‹œ °Š ZSM-5 nŠŸ¨Ä®o ‡ªµ¤¥µª¡´œ›³ Al-O1 ¨³ Al-O2 ¤¸‡nµ
¥µª ¹Ê œÁž}œ 1.79 Š¨³ 1.78 Å ˜µ¤¨Îµ—´ —ŠÄ®oÁ®Èœ™¹Š„µ¦Á„·—°´œ˜¦„·¦·¥µ °Šµ¦ž¦³„°Á·ŠŽo°œš°ŠÂ—Šœ
Ž¸ ðŨ—rœ·— ZSM-5
˜µ¦µŠš¸É 1 —Š¡¨´ŠŠµœ¦ª¤š¸Éŗo ‹µ„„µ¦‡Îµœª–—oª¥¦³Á¸ ¥ª·›¸„µ¦Â HF —oª¥ÁŽ·šÁŽSDD °Š¦³
ZSM-5 „´˜³„´É ª
Form HF/SDD (a.u.) ¡¨´ŠŠµœ¡´œ›³ ; -'E (kcal/mol)
Pb2+ -2.58805 -
PbOH+ -2.58805 -
ZSM-5 -1704.05 -
ZSM-5/Pb2+ -1706.89 156.69
ZSM-5/Pb(OH)+ -1782.69 63.0139
˜µ¦µŠš¸É 2 —Š¡¨´ŠŠµœ¦ª¤š¸Éŗo ‹µ„„µ¦‡Îµœª–—oª¥¦³Á¸¥ª·›¸„µ¦Â B3LYP —oª¥ÁŽ· šÁŽ 6-31G** °Š
¦³ H-zeolite „´š°ŠÂ—Š
Form B3LYP/6-31G** (a.u.) ¡¨´ŠŠµœ¡´œ›³ ; -'E (kcal/mol)
ZSM-5 -1708.765089 -
Cu2+ -1639.213084 -
CuCl2 -2560.699194 -
CuSO4 -2339.259383 -
CuNO3 -1920.536093 -
ZSM-5/Cu2+ -3348.351847 234.484109
ZSM-5/ CuCl2 -4269.55146 54.70406276
ZSM-5/CuSO4 -4048.194559 106.7313561
ZSM-5/CuNO3 -3629.522692 138.9998656