| 查看: 1124 | 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
288求调剂
已经有5人回复
-
281求调剂（0805）
已经有19人回复
-
材料考研调剂
已经有3人回复
-
346求调剂[0856]
已经有6人回复
-
294求调剂材料与化工专硕
已经有9人回复
-
328求调剂，英语六级551，有科研经历
已经有12人回复
-
一志愿西安交通大学材料工程专业 282分求调剂
已经有5人回复
-
085601材料工程专硕求调剂
已经有7人回复
-
321求调剂
已经有6人回复
-
一志愿中海洋材料工程专硕330分求调剂
已经有7人回复
» 抢金币啦！回帖就可以得到:
-
山东征女友，坐标济南
+1/165
-
专业技术开发及第三方检测
+1/87
-
博士后出站经验请教
+1/78
-
湘潭大学化工学院国家级人才团队2026年博士研究生招生
+1/64
-
2026年重庆工商大学管理科学与工程专业学术硕士招生调剂，风景总在柳暗花明处
+1/35
-
湘潭大学“过程强化与绿色化工”创新团队补招2026年秋入学博士生
+1/35
-
上海交大化院功能大分子团队招2026年硕士、联培、博士后
+1/32
-
北京航空航天大学招生微流控与智能打印技术方向博士研究生
+2/22
-
北京某研究院生物化学与分子生物学相关专业申请考核制博士招生（春季）
+1/14
-
新加坡国立大学药学系化学生物学课题组招PhD
+1/8
-
中国民航飞行学院先进连接团队招收航空宇航、航空机械专业硕士研究生（学硕专硕均可）
+1/7
-
上海第二工业大学-朱大海课题组招生（过线就能调剂）
+1/5
-
MTI 380调剂
+1/5
-
东北林业大学（211，双一流）宋老师课题组招收高分子、化学、复合材料等方向研究生
+1/4
-
武汉纺织大学杰青团队招研究生（材料，化学，高分子，化工）
+1/4
-
课题组招收环境及相关专业调剂硕士研究生（欢迎优秀学生加入）
+1/2
-
论文投出，祈福，求好运
+1/2
-
武汉轻工大学土木水利青椒硕导招调剂
+1/2
-
浙江大学高纯分离团队诚聘博士后
+1/2
-
武汉轻工大学土木水利青椒硕导招调剂
+1/1
4楼2010-12-11 13:03:09
|
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
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
