Insight into the activation of CO2 and H2 on K2O-adsorbed Fe5C2(110) for olefins production: A density functional theory study

被引：9

作者：

Chen, Haipeng ^{[1
]}

Ma, Ningning ^{[1
]}

Wang, Chenwei ^{[1
]}

Liu, Chenlei ^{[1
]}

Shen, Jiamiao ^{[1
]}

Wang, Youjiao ^{[1
]}

Xu, Gao ^{[1
]}

Yang, Qingfeng ^{[2
]}

Feng, Xun ^{[1
]}

机构：

[1] Luoyang Normal Univ, Coll Chem & Chem Engn, Henan Key Lab Funct Oriented Porous Mat, Luoyang 471934, Peoples R China

[2] Ningxia Univ, State Key Lab High efficiency Utilizat Coal & Gree, Yinchuan 750021, Peoples R China

来源：

MOLECULAR CATALYSIS | 2022年 / 524卷

基金：

中国国家自然科学基金;

关键词：

Carbon dioxide; Molecular activation; Surface science; Catalytic hydrogenation; Olefins; CARBON-DIOXIDE; HAGG-CARBIDE; HYDROGENATION; CATALYSTS; ADSORPTION; CONVERSION; SITES;

D O I：

10.1016/j.mcat.2022.112323

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 activation of reactant molecules on catalyst surface plays critical roles in the catalytic reaction process. The activation of CO2 and H2 molecules on clean and K2O-adsorbed Fe5C2(110) were comparatively investigated via density functional theory (DFT) calculations to disclose the promoting effect of K2O on hydrogenation of CO2 to olefins. DFT calculations suggest that the adsorption of K2O helps to direct activation of CO2 to CO species, and then promote in-situ C-C* coupling of CO with surface carbon of chi-Fe5C2. The Fe-H bond from H2 dissociation on K2O-adsorbed Fe5C2(110) can lower the activity of H species, by which helps to avoid the over-hydrogenation of olefins to saturated alkanes. This study partially reveals the promoting effect of K2O on the activation of reactant molecules on chi-Fe5C2 surface, which is helpful to design new catalysts for CO2 conversion to value-added chemicals.

引用

页数：8

共 45 条

[1] Structures and energies of coadsorbed CO and H2 on Fe5CA(001), Fe5C2(110), and Fe5C2(100) [J].