A DFT study on the catalytic hydrogenation of CO2 to formic acid over Ti-doped graphene nanoflake

被引：38
|
作者：
Esrafili, Mehdi D. [1 ]
Dinparast, Leila [2 ]
机构：
[1] Univ Maragheh, Dept Chem, Lab Theoret Chem, Maragheh, Iran
[2] Tabriz Univ Med Sci, Biotechnol Res Ctr, Tabriz, Iran
来源：
CHEMICAL PHYSICS LETTERS | 2017年 / 682卷
关键词：
Greenhouse gas; CO2; reduction; Formic acid; Graphene; DFT; FUNCTIONAL THEORY CALCULATIONS; EMBEDDED GRAPHENE; CARBON-DIOXIDE; OXIDATION; ADSORPTION; AL; CU; CONVERSION; REDUCTION; STABILITY;
D O I：
10.1016/j.cplett.2017.06.011
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The aim of this study is to investigate the potential of Ti-doped graphene nanoflake (Ti-GNF) for the reduction of CO2 to formic acid by H-2. To get a deeper insight into the mechanism of this reaction, the reliable DFT calculations are performed. It is found that the large positive charge on the Ti atom can greatly regulate the surface reactivity of GNF. The formation of the formate group is the rate determining step for the reduction of CO2. The calculated activation energies demonstrate that Ti-GNF could be utilized as an efficient catalyst for the reduction of CO2 to formic acid. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：49 / 54
页数：6
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