±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1079  |  »Ø¸´: 6

bond1

Òø³æ (СÓÐÃûÆø)

[½»Á÷] Éó¸åÒâ¼ûÇóÖú ÒÑÓÐ4È˲ÎÓë

My interpretation is that the authors used the transition-state reaction mechanism in modeling. As many other papers published in the catalysis modeling field, the authors calculated and presented the potential energy profiles (Figs 1-2). There are two questions around this approach and I hope that the present authors can present a good discussion. The first one is if the relative difference between the activation energies is supported by the experimental data. If so, the experimental data should be provided. ¡°The second question¡± is the frequency or pre-exponential factor that actually has a significant impact on the reaction rate.
Õâ¸öÉó¸åÈ˵ĵڶþÎÊÌâThe second question¡± is the frequency or pre-exponential factor that actually has a significant impact on the reaction rateÓ¦¸ÃÔõôÀí½â£¬ÓÐûÓиßÈËÖ¸µãһϣ¬¶àл
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jintongyin

ľ³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÎÒ²ÂÄãÓõÄÓ¦¸ÃÊÇDFT·½·¨£¬ÀïÃæÓ¦¸Ã»¹ÓÐÆµÂÊУÕýÒò×Ó¡£Éó¸åÈËÓ¦¸ÃÎÊÕâ¸öУÕýÒò×Ó¶Ô¼ÆËãµÄËÙÂÊÓÐûÓÐÓ°Ï죨ÄãÊÇÓÃpolyrateËãµÃËÙÂÊ£¿Õâ¸öУÕýÒò×ÓÓ¦¸ÃÊÇÔÚÄãËãËÙÂʵÄʱºò£¬ÊäÈëÔڽű¾À
2Â¥2012-05-14 15:25:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kjsun

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+2 2012-05-14 18:43:22
Â¥Éϲ»¶®±ðϹ˵¡£
Éó¸åÈË˵µÄÊÇ ¡±Ö¸Ç°Òò×Ó¡°µÄÓ°Ïì ¡£
·´Ó¦ËÙÂʳýÁ˸ú»î»¯ÄÜÀÝÓйØÍ⣬»¹ºÍָǰÒò×ÓÓйء£Éó¸åÈËÈÃÄãÌÖÂÛÒ»ÏÂÕâ¸öµÄ¡£ÁíÍâָǰÒò×Ӻ͹ý¶É̬µÄÐ鯵Óйء£
3Â¥2012-05-14 15:41:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hawk20092009

Òø³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by kjsun at 2012-05-14 15:41:40:
Â¥Éϲ»¶®±ðϹ˵¡£
Éó¸åÈË˵µÄÊÇ ¡±Ö¸Ç°Òò×Ó¡°µÄÓ°Ïì ¡£
·´Ó¦ËÙÂʳýÁ˸ú»î»¯ÄÜÀÝÓйØÍ⣬»¹ºÍָǰÒò×ÓÓйء£Éó¸åÈËÈÃÄãÌÖÂÛÒ»ÏÂÕâ¸öµÄ¡£ÁíÍâָǰÒò×Ӻ͹ý¶É̬µÄÐ鯵Óйء£

3¥˵µÄ²î²»¶à¶Ô¡£
Éó¸åÈËÒâ˼Ӧ¸ÃÊÇ£º×÷ÕßÓ¦¸Ãͨ¹ý¹ý¶É̬µÄƵÂʼÆË㣬À´»ñµÃ·´Ó¦ËÙÂÊ£¬½ø¶ø×÷һЩÌÖÂÛ¡£
4Â¥2012-05-14 16:49:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bond1

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by hawk20092009 at 2012-05-14 16:49:39:
3¥˵µÄ²î²»¶à¶Ô¡£
Éó¸åÈËÒâ˼Ӧ¸ÃÊÇ£º×÷ÕßÓ¦¸Ãͨ¹ý¹ý¶É̬µÄƵÂʼÆË㣬À´»ñµÃ·´Ó¦ËÙÂÊ£¬½ø¶ø×÷һЩÌÖÂÛ¡£

Õâ¸ö¾ßÌåÓ¦¸ÃÔõô×ö£¬ÎÒÊÇÓÃDFTËãµÄ»úÀí£¬Ò»¸ö·´Ó¦Óжþ¸ö»ùÔª·´Ó¦£¬¶þ¸ö¹ýÂË̬£¬²¢ÇÒ¶¼Óе¥Ò»²¢ºÜ´óµÄÐ鯵£¬Ôõô¹ØÁª·´Ó¦ËÙÂÊÂ𣿶àлÁË
5Â¥2012-05-14 17:14:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangth0921

Ìú³æ (Ö°Òµ×÷¼Ò)

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+2 2012-05-14 18:43:09
Óùý¶É̬ÀíÂÛ£¬k = kB*T/h * Q(TS)/Q(Reactant) * exp(-E0/RT)
kB: Boltzmann³£Êý
Q(TS): ¹ý¶É̬Åä·Öº¯Êý
Q((Reactant): ·´Ó¦ÎïÅä·Öº¯Êý(µÄ³Ë»ý)
Ç°ÃæÕâЩÏî¾ÍÊÇ¡°Ö¸Ç°Òò×Ó¡±¡£

¼ÆËãÅä·Öº¯Êýʱ£¬Èç¹û·Ö×ӽϸÕÐÔ£¬Ò»°ãGaussian¼ÆËãµÃµ½µÄֵûÎÊÌâ¡£µ«Èç¹û·´Ó¦Îï»ò¹ý¶É̬ÖÐÓнÏΪËÉÉ¢µÄÕñ¶¯Ä£Ê½£¬Èç·Ö×ÓÄÚÐýת£¬¼ÆËãÊÇÒª°ÑËûÃÇ·Ö¿ªÀ´´¦Àí¡£¹À¼ÆÉó¸åÈËÊÇÒªÄã¼ÆËã¡¢·ÖÎö»òÌÖÂÛÕâ·½ÃæµÄÐÅÏ¢¡£
6Â¥2012-05-14 18:18:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bond1

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by wangth0921 at 2012-05-14 18:18:33:
Óùý¶É̬ÀíÂÛ£¬k = kB*T/h * Q(TS)/Q(Reactant) * exp(-E0/RT)
kB: Boltzmann³£Êý
Q(TS): ¹ý¶É̬Åä·Öº¯Êý
Q((Reactant): ·´Ó¦ÎïÅä·Öº¯Êý(µÄ³Ë»ý)
Ç°ÃæÕâЩÏî¾ÍÊÇ¡°Ö¸Ç°Òò×Ó¡±¡£

¼ÆËãÅä·Öº¯Êýʱ£¬Èç¹û·Ö×Ó½Ï ...

·Ç³£¸Ðл£¬Ñ§Ï°ÁË
7Â¥2012-05-15 12:48:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ bond1 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 292Çóµ÷¼Á +13 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 14/700 2026-03-27 15:40 by caszguilin
[¿¼ÑÐ] °²»Õ´óѧר˶ÉúÎïÓëҽҩרҵ(086000)324·Ö£¬Ó¢ÓïÒѹýËÄÁù¼¶£¬Áù¼¶521£¬Çóµ÷¼Á +4 ÃÀζ¿ÉÀÖ¼¦³á 2026-03-26 4/200 2026-03-27 15:27 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 308Çóµ÷¼Á +6 īīĮ 2026-03-27 6/300 2026-03-27 15:20 by caszguilin
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸9£¬³õÊԳɼ¨£º338£¬ËÄÁù¼¶Òѹý£¬ÓпÆÑо­Àú£¬Çóµ÷¼Á£¡ +3 Zuhui0306 2026-03-25 3/150 2026-03-27 14:09 by shangxh
[¿¼ÑÐ] 316Çóµ÷¼Á +5 ½­´Ç666 2026-03-26 5/250 2026-03-27 08:08 by hypershenger
[¿¼ÑÐ] 329Çóµ÷¼Á +7 Å¥¶÷Ñ© 2026-03-25 7/350 2026-03-27 04:28 by wxiongid
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ£¬080500ѧ˶£¬×Ü·Ö317·ÖÇóµ÷¼Á +4 ¾Ù¸öÀõ×Óoi 2026-03-24 5/250 2026-03-26 23:15 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 349Çóµ÷¼Á +4 Àîľ×Ó°¡¹þ¹þ 2026-03-25 4/200 2026-03-26 22:49 by fmesaito
[¿¼ÑÐ] 333Çóµ÷¼Á +6 wfh030413@ 2026-03-23 6/300 2026-03-26 22:45 by ѧԱ8dgXkO
[¿¼ÑÐ] 321Çóµ÷¼Á +6 wasdssaa 2026-03-26 6/300 2026-03-26 20:57 by sanrepian
[¿¼ÑÐ] 327Çóµ÷¼Á +7 prayer13 2026-03-23 7/350 2026-03-26 20:48 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 085600 ²ÄÁÏÓ뻯¹¤ 329·ÖÇóµ÷¼Á +9 Mr. Z 2026-03-25 9/450 2026-03-26 10:36 by baoball
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ339²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +3 ½­ÍùÂôÓã 2026-03-26 3/150 2026-03-26 09:42 by ÍõСǷi
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½²ÄÁÏר317·ÖÇóµ÷¼Á +5 ըѽըѽըÊíÌõ 2026-03-23 5/250 2026-03-24 16:52 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁÏר˶331Çóµ÷¼Á +4 Ïʵ±Å£ 2026-03-24 4/200 2026-03-24 15:58 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸Î人Àí¹¤´óѧ²ÄÁϹ¤³Ì£¨085601£© +5 WW.' 2026-03-23 7/350 2026-03-24 14:50 by sprinining
[¿¼ÑÐ] Çóµ÷¼Á +7 Ê®Èý¼ÓÓÍ 2026-03-21 7/350 2026-03-23 23:48 by ÈÈÇéɳĮ
[¿¼ÑÐ] 280·ÖÇóµ÷¼Á Ò»Ö¾Ô¸085802 +4 PUMPT 2026-03-22 7/350 2026-03-22 22:13 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«»ª´óѧ¿ØÖÆÑ§Ë¶320Çóµ÷¼Á +3 Grand777 2026-03-21 3/150 2026-03-21 19:23 by ¼òÖ®-
[¿¼ÑÐ] 0805²ÄÁÏ320Çóµ÷¼Á +3 ÉÎïÓï 2026-03-20 3/150 2026-03-21 15:46 by Î޼ʵIJÝÔ­
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û