Mechanism of Oxalic Acid Formation from Acetylene on Pt (111) Surface: A DFT Investigation

被引：2
|
作者：
Gao, Mengting [1 ]
Yang, Huimin [1 ]
Guo, Minmin [1 ]
Dong, Wenyan [1 ]
Liang, Zhenhai [1 ]
Han, Peide [2 ]
机构：
[1] Taiyuan Univ Technol, Coll Chem & Chem Engn, Taiyuan 030024, Shanxi, Peoples R China
[2] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Shanxi, Peoples R China
来源：
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE | 2019年 / 14卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Pt (111) surface; acetylene; oxalic acid; mechanism; density functional theory; ADSORPTION; DIHYDRATE;
D O I：
10.20964/2019.01.19
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
The mechanism of electrochemical synthesis of oxalic acid from acetylene on Pt (111) surface has been comprehensively investigated using first-principles method based on density functional theory (DFT). The calculation results show that CHCH firstly react with OH to form CHCHOH, then, the product takes off hydrogen to form CHCHO. Next, CHCHO oxidize to obtain CHOCHO. During the process of CHOCOOH formation, CHOCHO firstly dehydrogenize to form CHOCO, then, CHOCO interact with OH to produce CHOCOOH. Finally, CHOCOOH dehydrogenize to form COCOOH, after that COCOOH react with OH to get COOHCOOH.
引用
收藏
页码：542 / 562
页数：21
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