เอกสารการประชุมวิชาการและเสนอผลงานวิจัย มหาวิทยาลัยทักษิณ ครั้งที่ 19 2552 - page 38

„µ¦ž¦³»¤ª·µ„µ¦Â¨³Áœ°Ÿ¨Šµœª·‹´¥ ¤®µª·š¥µ¨´¥š´„¬·– ‡¦´ÊŠš¸É 19 ž¦³‹Îµže 2552
‹µ„ǦŠ¦oµŠÂ—Š°´œ˜¦„· ¦·¥µ¦³®ªnµŠ H3PO4 „´ H-ZSM-5 zeolite; 5T cluster ¡¨´ŠŠµœš¸Éŗo‹µ„„µ¦
‡Îµœª–—oª¥¦³Á¸¥ª·›¸ B3LYP/6-31G(d,p) ¤¸ ‡nµ¡¨´ ŠŠµœ °Š¦³ [H3PO4]/[H-ZSM-5]; 5T cluster Ášnµ„´
-2353.64 a.u. ¨³¤¸¡¨´ŠŠµœ„µ¦—¼—Ž´ (adsorption energy) Ášnµ„´ -26.23 kcal/mol ¦·Áª–š¸ÉÁ„·—ž’·„·¦·¥µ‡º°
¦·Áª–°³˜°¤°°„Ž·Á‹œš¸É 3 „´ °³˜°¤ °ŠÅ±Ã—¦Á‹œ (Hz) ¤¸‡ªµ¤¥µª¡´œ›³ O3-Hz Ášnµ„´ 1.43 Š¨³°³˜°¤
°°„Ž·Á‹œš¸É 2 „´°³˜°¤Å±Ã—¦Á‹œ (H) ¤¸ ‡ªµ¤¥µª¡´œ›³ O2-H Ášnµ„´ 1.55 Å
2. °´œ˜¦„· ¦·¥µ¦³®ªn µŠ [H3PO4]/[H-ZSM-5], 12T-ONIOM model : ONIOM2(B3LYP/6-31g(d,p):UFF)
(a) (b)
Total energy = -2352.89 a.u.
Binding energy = -28.77 kcal/mol
£µ¡š¸É 2 —ŠÃ‡¦Š¦oµŠš¸É Á™¸¥¦š¸É »— °Š°´ œ˜¦„·¦·¥µ¦³®ªnµŠ H3PO4 „´ H-ZSM-5 zeolite, 12T-ONIOM
model (a) ®œoµ˜¦Š (b) —oµœ oµŠ ‹µ„„µ¦‡Îµœª–—o ª¥¦³Á¸¥ª·›¸„µ¦ ONIOM2(B3LYP/6-31g(d,p):UFF)
‹µ„ǦŠ¦oµŠÂ—Š°´œ˜¦„· ¦·¥µ °Š¦³ [H3PO4]/[H-ZSM-5], 12T-ONIOM model ¡¨´ŠŠµœš¸Éŗo ‹µ„
„µ¦‡Îµœª–—oª¥¦³Á¸¥ª·›¸ ONIOM2(B3LYP/6-31g(d,p):UFF) ¤¸‡nµ¡¨´ŠŠµœ °Š¦³Ášnµ„´ -2352.89 a.u. ¨³
¡¨´ŠŠµœ„µ¦—¼—Ž´ (adsorption energy) Ášnµ„´ -28.77 kcal/mol ¦·Áª–š¸ÉÁ„·—ž’·„·¦·¥µ‡º °¦·Áª–°³˜°¤°°„Ž·Á‹œ
š¸É 3 „´°³˜°¤ °ŠÅ±Ã—¦Á‹œ (Hz) ¤¸‡ªµ¤¥µª¡´œ›³ O3-Hz Ášnµ„´ 1.53 Š¨³°³˜°¤°°„Ž·Á‹œš¸É 2 „´
°³˜°¤Å±Ã—¦Á‹œ (H) ¤¸‡ªµ¤¥µª¡´œ›³ O2-H Ášnµ„´ 1.67 Å