Theoretical study of ethyl alcohol adsorbed on a germanium (100) surface

被引：0
|
作者：
Lee, A-Reum [1 ,2 ]
Bae, Sung-Soo [3 ]
Kim, Do Hwan [1 ,2 ]
机构：
[1] Jeonbuk Natl Univ, Dept Energy Storage Convers Engn, Grad Sch, Div Sci Educ, Jeonbuk 54896, South Korea
[2] Jeonbuk Natl Univ, Dept Energy Storage Convers Engn, Grad Sch, Inst Fus Sci, Jeonbuk 54896, South Korea
[3] Korea Adv Inst Sci & Technol, Dept Chem, Daejeon, South Korea
来源：
BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2021年 / 42卷 / 12期
关键词：
adsorption; DFT calculations; ethyl alcohol; germanium (100); STM; ELECTRONIC-STRUCTURE; ACETIC-ACID; ADSORPTION; GE(100); SILICON; CHEMISTRY; PASSIVATION; PRINCIPLES; METHANOL; SI(100);
D O I：
10.1002/bkcs.12403
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The chemical reaction of ethyl alcohol on a germanium surface was investigated through density functional theory analysis. The most stable product containing the HO-Ge-Ge-CH2CH3 linkage was formed via OC-dissociative adsorption. Kinetic studies revealed that the OH-dissociative reaction pathways have relatively low activation barriers and may, respectively, occur at room temperature. Configurationally, the oxygen atom of the ethoxy fragment was bonded to the germanium atom, and the ethyl group was oriented either perpendicular or parallel to the germanium surface. The two configurations had similar adsorption energies and activation barriers. Further reaction of the dissociated hydrogen with a nearby electron-rich germanium atom passivated the dangling bond. Theoretical scanning tunneling microscopy images simulated based on the OH-dissociative adsorption revealed a better agreement with the experimentally observed adsorption features than those of other possible structures.
引用
收藏
页码：1585 / 1592
页数：8
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