เอกสารการประชุมวิชาการและเสนอผลงานวิจัย มหาวิทยาลัยทักษิณ ครั้งที่ 19 2552 - page 39

„µ¦ž¦³»¤ª·µ„µ¦Â¨³Áœ°Ÿ¨Šµœª·‹´¥ ¤®µª·š¥µ¨´¥š´„¬·– ‡¦´ÊŠš¸É 19 ž¦³‹Îµže 2552
3. °´œ˜¦„· ¦·¥µ¦³®ªn µŠ [H3PO4]/[H-ZSM-5], 34T-ONIOM2 model : ONIOM2(B3LYP/6-31g(d,p):UFF)
(a) (b)
Total energy = -2349.46 a.u
Binding energy = -37.34 kcal/mol
£µ¡š¸É 3 —ŠÃ‡¦Š¦o µŠš¸ÉÁ™¸¥¦š¸É »— °Š°´œ˜¦„·¦·¥µ¦³®ªnµŠ H3PO4 „´ H-ZSM-5 zeolite, 34T-ONIOM2
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], 34T-ONIOM model ¡¨´ŠŠµœš¸Éŗo ‹µ„
„µ¦‡Îµœª–—oª¥¦³Á¸¥ª·›¸ ONIOM2(B3LYP/6-31g(d,p):UFF) ¤¸‡nµ¡¨´ŠŠµœ °Š¦³Ášnµ„´ -2349.46 a.u. ¨³
¡¨´ŠŠµœ„µ¦—¼—Ž´ (adsorption energy) Ášnµ„´ -37.34 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„´ 1.44 Š¨³°³˜°¤°°„Ž·Á‹œš¸É 2 „´
°³˜°¤Å±Ã—¦Á‹œ (H) ¤¸‡ªµ¤¥µª¡´œ›³ O2-H Ášnµ„´ 1.69 Å
4. °´œ˜¦„· ¦·¥µ¦³®ªn µŠ [H3PO4]/[H-ZSM-5], 128T-ONIOM2 model : ONIOM2(B3LYP/6-31g(d,p):UFF)
(a) (b)
Total energy = -2330.59 a.u
Binding energy = -39.47 kcal/mol
£µ¡š¸É 4 —ŠÃ‡¦Š¦o µŠš¸ÉÁ™¸ ¥¦š¸É »— °Š°´ œ˜¦„·¦·¥µ¦³®ªnµŠ H3PO4 „´ H-ZSM-5 zeolite, 128T-ONIOM2
model (a) ®œoµ˜¦Š (b) —oµœ oµŠ ‹µ„„µ¦‡Îµœª–—o ª¥¦³Á¸¥ª·›¸„µ¦ ONIOM2(B3LYP/6-31g(d,p):UFF)