| 查看: 1316 | 回复: 4 | |||
| 本帖产生 1 个 翻译EPI ，点击这里进行查看 | |||
[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
关于Filecode分析方法
已经有6人回复
-
2019年青年基金涵评意见，大家看看几个A，几个B?
已经有9人回复
-
不应该看fileCode
已经有6人回复
-
好奇怪的filecode
已经有6人回复
-
FileCode能看出啥？
已经有21人回复
-
长年满屏的广告，版主太不责任了。基金也等的急
已经有4人回复
-
filecode
已经有15人回复
-
应该是93bebmhtak前后十一个字符比较关键
已经有35人回复
-
职称评审，求友友推荐见刊最快的期刊
已经有4人回复
-
奇怪，两个人的filecode固定段从头到尾一模一样
已经有10人回复
» 抢金币啦！回帖就可以得到:
-
2026年生物学、大数据与信息工程国际会议 (BSBIE 2026)
+1/741
-
毛细管流变仪，DSC, 力学性能，注塑、挤出、平板硫化机等成型与测试
+1/90
-
中国科学院空天院精密干涉测量团队 精密机械结构工程师招聘启事
+1/86
-
威格科技：为化学合成打造全流程惰性气氛解决方案
+1/85
-
香港理工大学PhD/RA/PostDoc in OR/AI/OM
+1/80
-
实验室富余
+1/73
-
新人投稿arxiv 需要cs.IT/CR大佬背书
+1/68
-
别研究filecode了，祝都有一个好结果：）
+2/66
-
2027 Chemical Engineering Ph.D 招生
+1/38
-
哈尔滨工业大学郑州高等研究院查正宝研究员招收博士/硕士
+1/29
-
哈工大（深圳）何自开团队诚招2027级化学工程与技术专业博士生
+1/26
-
浙江大学医学院附属第一医院招聘科研助理
+1/11
-
UTS 招收2027年入学博士生
+1/8
-
北京理工大学-集成电路与电子学院杰青团队-招博士后
+1/7
-
同济大学环境学院肖倩课题组2026年补充招收推免生
+1/6
-
北理工集成电路杰青团队 | 诚招科助理
+1/5
-
北理工集成电路杰青团队 | 诚招科助理
+1/4
-
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
+1/3
-
中山大学计算数学方向招2027届考核制博士生
+1/3
-
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
|
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
3楼2010-12-11 13:02:43
4楼2010-12-11 13:03:09
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
