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| 1 | CO/CH_4在Ni(111)表面协同催化裂解机制显示文摘采用理论计算研究了CO与CH_4在Ni催化裂解过程中存在显著协同作用的机制.结果表明:CH_4逐步裂解过程中的速控步为第一个和最后一个H解离,反应能垒分别为106 kJ/mol和131 kJ/mol;CO在Ni(111)表面直接裂解为C和O,反应能垒为362 kJ/mol;CO/CH_4催化裂解过程中,CO裂解产物O可改变CH_4最后一步裂解的路径,其步骤为CH+O→CHO→C+OH,该步骤反应能垒低于CH直接裂解反应能垒;CH_4裂解产物H可改变CO裂解的路径,其步骤为CO+H→COH→C+OH,该步骤反应能垒低于CO直接裂解反应能垒;中间产物OH可改变CH_4裂解最后一步裂解的路径,其步骤为CH+OH→CHOH→C+H_2O,该步骤反应能垒低于CH直接裂解反应能垒. | 王昕晔 李静漪 杜荣 张居兵 卜昌盛 陈丹丹 朴桂林 | 2019 | 南京师范大学学报(工程技术版)2019，19，1： | 0 |
| 2 | A density functional theory study of methane activation on MgO supported Ni_(9)M_(1) cluster:role of M on C-H activation显示文摘Methane activation is a pivotal step in the application of natural gas converting into high-value added chemicals via methane steam/dry reforming reactions.Ni element was found to be the most widely used catalyst.In present work,methane activation on MgO supported Ni–M(M=Fe,Co,Cu,Pd,Pt)cluster was explored through detailed density functional theory calculations,compared to pure Ni cluster.CH_(4)adsorption on Cu promoted Ni cluster requires overcoming an energy of 0.07 eV,indicating that it is slightly endothermic and unfavored to occur,while the adsorption energies of other promoters M(M=Fe,Co,Pd and Pt)are all higher than that of pure Ni cluster.The role of M on the first C–H bond cleavage of CH_(4)was investigated.Doping elements of the same period in Ni cluster,such as Fe,Co and Cu,for C–H bond activation follows the trend of the decrease of metal atom radius.As a result,Ni–Fe shows the best ability for C–H bond cleavage.In addition,doping the elements of the same family,like Pd and Pt,for CH_(4)activation is according to the increase of metal atom radius.Consequently,C–H bond activation demands a lower energy barrier on Ni–Pt cluster.To illustrate the adsorptive dissociation behaviors of CH_(4)at different Ni–M clusters,the Mulliken atomic charge was analyzed.In general,the electron gain of CH_(4)binding at different Ni–M clusters follows the sequence of Ni–Cu(–0.02 e) | Juntian Niu Haiyu Liu Yan Jin Baoguo Fan Wenjie Qi Jingyu Ran | 2022 | Frontiers of Chemical Science and Engineering2022，16，10： | 0 |
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