Carbon Capture and Usage by MXenes

被引：55

作者：

Morales-Salvador, Raul ^{[1
,2
]}

Gouveia, Jose D. ^{[3
]}

Morales-Garcia, Angel ^{[1
,2
]}

Vines, Francesc ^{[1
,2
]}

Gomes, Jose R. B. ^{[3
]}

Illas, Francesc ^{[1
,2
]}

机构：

[1] Univ Barcelona, Dept Ciencia Mat & Quim Fis, E-08028 Barcelona, Spain

[2] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, E-08028 Barcelona, Spain

[3] Univ Aveiro, CICECO Aveiro Inst Mat, Dept Chem, P-3810193 Aveiro, Portugal

来源：

ACS CATALYSIS | 2021年 / 11卷 / 17期

关键词：

MXenes; CO2; utilization; heterogeneous catalysis; reverse water gas shift; density functional simulations; kinetic phase diagrams; FINDING SADDLE-POINTS; 2-DIMENSIONAL MXENES; DIOXIDE CAPTURE; TRENDS; CO;

D O I：

10.1021/acscatal.1c02663

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：

Two-dimensional pristine M2X MXenes are proposed as highly active catalytic materials for carbon dioxide (CO2) greenhouse gas conversion into carbon monoxide (CO) on the basis of a multiscale modeling approach, coupling calculations carried out in the framework of density functional theory and newly developed kinetic phase diagrams. The extremely facile CO2 conversion into CO leaves the MXene surfaces partially covered by atomic oxygen, recovering its pristine nature by a posterior catalyst regeneration by hydrogen (H-2) treatment at high temperatures, with MXenes effectively working as two-step catalysts for the reverse water-gas shift reaction.

引用

页码：11248 / 11255

页数：8

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