| 查看: 1311 | 回复: 4 | |||
| 本帖产生 1 个 翻译EPI ，点击这里进行查看 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
帮我看看翻译的对不对，修改一下语法等方面的问题
|
|||
|
In order to characterize probable electrode reaction pathways of adsorption H on Pt(100) surface, we applied energetically the most stable configuration which was obtained from the H adsorption to map out the minimum-energy paths(MEP) using elastic band method. Here, a (4×1) surface unit cell with a slab of three layers thickness(36 Pt atoms) was chosen to model adsorption of H on Pt(100) surface(the single structure determined lattice constant of 8.324Å was used for the production of Pt(100) surface). The slab was repeated periodically with a 13.962Å of vacuum region between the slabs. Plausible intermediates for the H-Pt(100) interactions was initially optimized by placing H atoms at two different active sites on the Pt(100) surface, including “Pt-bridge site and Pt-hollow site”, corresponding to the structure of Pt(100) surface. Obviously, the anode would lose electrons during electrode reaction. The adsorption energy and Pt-H distance for hydrogen on Pt(100) surface after optimization are presented in Table 1. The negative adsorption energy comes from the computational procedure that the geometry optimization is carried out only in no-spin-polarization calculation. Seeing from the Table 1, the adsorption energy for bridge site is larger than the hollow site’s. Namely, bridge site on the terrace is stable after geometry optimization, the hollow site on the terrace maybe the intermediate state. Furthermore, we analyzed Pt-H distance for hydrogen on Pt(100) surface(seen from table 1), Before electrode reaction, the Pt-H distances for the hollow site and bridge site are 2.035 Å, 1.613 Å, respectively. The H-Pt distance at bridge site is shorter than that of hollow site. That is, the bridge site is more stable than another one. After electrode reaction, the Pt-H distances for the hollow site and bridge site are 2.029 Å, 1.607 Å, respectively. Zhang******* used the Morse Potential to calculate Pt-H distance at the most stable state is 1.79 Å, which result is similar to ours. It is found that the distance of Pt-H becomes shorter during the electrode reaction. By comparing the bridge sites with the hollow sites, for Pt-H distance, it shows that the latter is shorter than the former and it is indicated that the adsorption energy for the latter will be larger. In conclusion, adsorption of H on Pt(100) can take place and the best adsorption site is the bridge site. |
回复此楼» 猜你喜欢
基金中了
已经有15人回复
-
帮忙看看fileCode
已经有8人回复
-
小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊
已经有3人回复
-
FileCode能看出啥？
已经有15人回复
-
filecode
已经有8人回复
-
确定了，国自然21号放榜
已经有7人回复
-
综述论文作为代表作会不会影响评审专家的印象分？
已经有11人回复
-
关于代码变化问题，想知道的进来
已经有24人回复
-
为什么网上很多人说本周 12号出结果
已经有3人回复
-
静等基金结果
已经有16人回复
» 抢金币啦！回帖就可以得到:
-
武汉女征男
+2/246
-
三(三甲基硅基)甘油醚（CAS：6787-10-6 ）
+1/88
-
3-丁烯-1-醇（CAS：627-27-0）
+1/87
-
3-羟基丙腈（CAS：109-78-4）
+1/87
-
2-氯-1,3,2-二氧磷杂环戊烷（CAS：822-39-9）
+1/85
-
丁烯二醇（CAS: 497-06-3）
+1/84
-
招聘机械领域专利代理人
+1/78
-
无机非金属材料科学相关 实习研发人员招聘
+1/34
-
上海交通大学诚聘有机化学方向博士生/科研助理
+1/29
-
中国科学院西双版纳热带植物园人事处招聘
+1/27
-
北京理工大学-集成电路与电子学院杰青团队-招博士后
+1/24
-
双一流高校招收博士（现代技术管理/环境技术经济管理）及硕士研究生（长期有效）
+1/12
-
《上海高薪》VS《中科院》
+1/8
-
同济大学环境学院肖倩课题组2026年补充招收推免生
+1/8
-
武汉科大周志辉教授招博后和实验助理（碳/高分子/富氧/PV/MOF/COF膜）
+1/8
-
中国科学技术大学环境学院招聘招生
+1/7
-
有合作举办scopus会议的吗？
+1/5
-
香港理工大学殷骏课题组诚聘1 名博士后以及2 名博士生
+1/4
-
北京理工大学-集成电路与电子学院杰青团队-招博士后
+1/3
-
请大家抽空欣赏一下我们网站的配图
+1/2
zhangzhiweia(金币+5, 翻译EPI+1):谢谢，您辛苦了 2010-12-11 18:21:55
| The most energetically stable configuration was obtained from the H adsorption by using elastic band method and was utilized to characterize probable electrode reaction pathways of adsorption H on Pt(100) surface by maping out the minimum-energy paths(MEP). A (4×1) surface unit cell with a slab of three layers thickness(36 Pt atoms) was selected to model adsorption of H on Pt(100) surface(the single structure determined lattice constant of 8.324Å was used for the production of Pt(100) surface). The slab was repeated periodically with a 13.962Å in vacuum region between the slabs. Plausible intermediates for the H-Pt(100) interactions was initially optimized by placing H atoms at two different active sites on the Pt(100) surface, including “Pt-bridge site and Pt-hollow site”, corresponding to the structure of Pt(100) surface. During electrode reaction，the anode would lose electrons. After optimization，the adsorption energy and Pt-H distance for hydrogen on Pt(100) surface are presented in Table 1. The negative adsorption energy comes from the computer procedure that the geometry optimization is carried out only in no-spin-polarization calculation. As shown in Table 1, the adsorption energy for bridge site is larger than that for the hollow site. Namely, bridge site on the terrace is more stable after geometry optimization, the hollow site on the terrace might be under the intermediate state. Furthermore, Pt-H distance for hydrogen on Pt(100) surface(seen from table 1) was analyzed. Before electrode reaction, the Pt-H distances for the hollow site and bridge site are 2.035 Å, 1.613 Å respectively. The H-Pt distance at bridge site is shorter than that at hollow site. That is, the bridge site is more stable than another. After electrode reaction, the Pt-H distances for the hollow site and bridge site are 2.029 Å and1.607 Å, respectively. Zhang******* reported the morse Potential of 1.79 Å for calculating Pt-H distance at the most stable state, similar to our result. The distance of Pt-H was found to become shorter in the electrode reaction. The Pt-H distance for the bridge sites is shorter as compared with that for the hollow sites, indicating that the adsorption energy for the latter will be larger. In conclusion, the best adsorption of H on Pt(100) occurs in the bridge site. |
5楼2010-12-11 13:24:28
|
The first 2 sentences are rearranged: In order to characterize the probable electrode reaction pathways of H adsorption on Pt (100) surface, the most stable (energy) configuration was applied. By using elastic band method, the configuration was obtained from the minimum-energy paths (MEP) of the H adsorption. |
2楼2010-12-11 12:20:27
4楼2010-12-11 13:03:09
