 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 2614 | 回復: 13 | ||
| 當前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | ||
gengjusha新蟲 (小有名氣)
|
[求助]
DFT+ VASP模擬計算氫吸附自由能�。。�！求助機構(gòu)、個人或?qū)W者等
|
|
|
打擾各位前輩： 本人做了一個超薄Fe2P納米片修飾CdS納米棒，打算模擬計算純CdS納米棒以及Fe2P-CdS復合物的氫能。希望可以模擬的機構(gòu)聯(lián)系我報價，想合作的同學老師聯(lián)系我，報要求。 計算的內(nèi)容如下： 1、分別優(yōu)化CdS和Fe2P的晶格結(jié)構(gòu)，得到晶格常數(shù)（其中CdS與Fe2P的標準模型MS數(shù)據(jù)庫里有，則需要切晶面，優(yōu)化結(jié)構(gòu)） 2、構(gòu)建CdS(101)表面和CdS(101)/Fe2P(111)異質(zhì)結(jié)，并進行結(jié)構(gòu)優(yōu)化 3、分別計算H原子在CdS(101)表面和CdS(101)/Fe2P(111)異質(zhì)結(jié)上的吸附自由能 計算的方法直接套用文獻：《Insight into iron group transition metal phosphides (Fe2P, Co2P, Ni2P) for improving photocatalytic hydrogen generation》 具體步驟如下：該方法模擬計算了氮化碳與磷化鐵，氮化碳與磷化鎳等復合物的氫吸附自由能.The spin-polarization first-principles calculations were performed using the Vienna ab initio Software Package (VASP) [3]. The projector augmented wave potential was used with a plane-wave cutoff energy of 400 eV. The exchange correlation energy was described by the generalized gradient approximation (GGA) within the Perdew-Burke-Ernzerhof (PBE) [4]. The model of TMPs deposition on S-CN was constructed by employing a slab model to mimic the surface and interface of TMPs/S-CN system. 2×2 S-CN and √3×√3 TMPs supercells were employed. The model contains ~100 atoms in total as shown in Figure S9. For geometry optimization and electronic structures calculations, the Brillouin-zone integration was performed using 3×3×1 and 8×8×1 Monkhorst-Pack mesh, respectively. To avoid the layer-layer interactions due to the use of periodic boundary conditions, a vacuum space was set to ~20 Å.The free energies of the intermediate H* adsorption were obtained by [5] ∆GH = ∆EH + ∆EZPE – T∆SH where ∆EH denotes the adsorption energy of H atoms, which is calculated by ∆EH = EnH – E(n–1)H – 1/2EH2. ∆EZPE and ∆SH are the difference in zero-point energy and the entropy between atomic adsorption and hydrogen in the gas phase, respectively. The contribution of entropies and ZPE for ∆GH were obtained as previous works reported [5], in which finally expressed by ∆GH = ∆EH + 0.35. The charge transfer was calculated by subtracting the charge density of isolated TMPs slab and S-CN from the total charge density of the TMPs/S-CN systems. 結(jié)果與結(jié)構(gòu)如圖所示, 圖1 Top and side views of (a) Fe2P/S-CN, (b) Co2P/S-CN and (c) Ni2P/S-CN systems. 圖2(a) The free-energy diagram of the photocatalytic H2 generation on S-CN, Fe2P/S-CN, Co2P/S-CN and Ni2P/S-CN. (b) The charge density distributions of Ni2P/S-CN system. Blue and yellow colors show the charge losing and gaining, respectively (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article). 1.jpg 2.png |
回復此樓» 猜你喜歡
一志愿北京化工大學材料與化工296分求調(diào)劑
已經(jīng)有17人回復
-
0703化學一志愿211 總分320求調(diào)劑
已經(jīng)有3人回復
-
0703求調(diào)劑
已經(jīng)有6人回復
-
（081700）化學工程與技術(shù)-298分求調(diào)劑
已經(jīng)有6人回復
-
一志愿天津大學材料與化工275求調(diào)劑
已經(jīng)有22人回復
-
0857 資源與環(huán)境 285分
已經(jīng)有6人回復
-
材料工程,326分，求調(diào)劑
已經(jīng)有5人回復
-
301求調(diào)劑
已經(jīng)有5人回復
-
334求調(diào)劑
已經(jīng)有3人回復
-
材料與化工085600調(diào)劑求老師收留
已經(jīng)有5人回復
» 本主題相關(guān)商家推薦: (我也要在這里推廣)
4樓2020-07-28 18:35:40
gengjusha
新蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 177.8
- 散金: 183
- 帖子: 59
- 在線: 24.8小時
- 蟲號: 13020446
- 注冊: 2018-11-30
- 專業(yè): 化學反應(yīng)工程
2樓2020-07-28 16:30:21
123dingyc
新蟲 (知名作家)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 16124.1
- 紅花: 44
- 帖子: 6584
- 在線: 571小時
- 蟲號: 2516270
- 注冊: 2013-06-21
- 專業(yè): 凝聚態(tài)物性I:結(jié)構(gòu)、力學和
3樓2020-07-28 18:20:04
|
本帖內(nèi)容被屏蔽 |
5樓2020-07-28 18:48:05
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 290求調(diào)劑 +4 | ADT 2026-03-11 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 288求調(diào)劑 +13 | 王曉陽- 2026-03-09 | 18/900 |
|
|
[考研] 290求調(diào)劑 +3 | 柯淮然 2026-03-10 | 8/400 |
|
|
|
[考研] 一志愿河海大學085900土木水利專碩279求調(diào)劑不挑專業(yè) +3 | SunWwWwWw 2026-03-10 | 3/150 |
|
|
|
[考研] 081200計算機科學與技術(shù)數(shù)一英一306求調(diào)劑 +3 | intankt 2026-03-08 | 3/150 |
|
|
|
[考研] 材料工程專碩，一志愿中國礦業(yè)大學，總分314，求調(diào)劑 +4 | 無懈可擊的巨人 2026-03-10 | 4/200 |
|
|
|
[考研] 328，0703考生求調(diào)劑，一志愿為東北師范大學 +3 | 觀素律 2026-03-09 | 4/200 |
|
|
|
[基金申請]
PDF在線壓縮軟件
 10+3
|
haxia 2026-03-08 | 4/200 |
|
|
|
[考研] 研究生招生 +3 | 徐海濤11 2026-03-10 | 6/300 |
|
|
|
[考研] 293求調(diào)劑 +4 | 上班不著吉 2026-03-09 | 4/200 |
|
|
|
[考研] 一志愿山東大學，總分327，英語二79，有論文，有競賽，已過四六級 +3 | 木木目目1 2026-03-09 | 3/150 |
|
|
|
[考研] 一志愿武理314求調(diào)劑 +4 | （￣～￣;） 2026-03-08 | 5/250 |
|
|
|
[考研] 求調(diào)劑，一志愿江南大學，食品科學與工程，總分，320 +3 | yyyyyukino 2026-03-07 | 3/150 |
|
|
|
[考研] 301求調(diào)劑 +11 | 朝天椒的雙馬尾 2026-03-05 | 11/550 |
|
|
|
[考研] 085701環(huán)境工程專業(yè)，初試305，均過國家A區(qū)線 +7 | 卡卡來了@ 2026-03-07 | 8/400 |
|
|
|
[考研] 求調(diào)劑，不管什么專業(yè)，我是可塑造的人才一枚，希望遇到知己老師撈撈我 +4 | 13102137290 2026-03-06 | 5/250 |
|
|
|
[考研] 一志愿211 化學305分求調(diào)劑 +3 | 0703楊悅305分 2026-03-05 | 3/150 |
|
|
|
[考研] 求調(diào)劑 +4 | 呼呼？~+123456 2026-03-06 | 4/200 |
|
|
|
[考研] 271求調(diào)劑 +7 | 月色c 2026-03-05 | 8/400 |
|
|
|
[考研] 材料調(diào)劑 +4 | L9370 2026-03-05 | 4/200 |
|