NDLI: Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO$_{2}$ and H$

Content Provider	Springer Nature Link
Author	Posada Pérez, Sergio Viñes, Francesc Rodriguez, José A. Illas, Francesc
Copyright Year	2014
Abstract	CO$_{2}$ hydrogenation to methanol and to other alcohols constitutes an appealing route to recycle the large amount accumulated in the atmosphere through fossil-derived fuels burning. However, CO$_{2}$ high chemical stability makes the overall process difficult and appropriate catalysts are needed. Transition metal carbides, either as active phase or as a support for noble metal clusters, have been shown to be able to activate CO$_{2}$. Here, the mechanism involved in the decomposition of H$_{2}$ and CO$_{2}$ on many early transition metal carbides (TMC) surfaces is analyzed with the help of density functional theory (DFT) based calculations complemented by key experiments. Results show that H$_{2}$ dissociation on VC and δ-MoC is unlikely, that TiC and ZrC are more reactive leading to an exothermic but activated process and that the C:Mo ratio is determinant factor since H$_{2}$ dissociation on β-Mo$_{2}$C(001) surface is even more exothermic. The DFT based calculations also show that CO$_{2}$ adsorption on TMC results in an activated species with TMC → CO$_{2}$ charge transfer, C–O bond elongations and OCO bending. Supporting Cu$_{4}$ and Au$_{4}$ clusters on TMCs(001) surfaces leads to more active catalysts due to the induced charge polarization. For H$_{2}$ dissociation, TiC appears to be the best support, enhancing both H$_{2}$ thermodynamics and kinetics. CO$_{2}$ is strongly adsorbed on supported Cu$_{4}$ and Au$_{4}$ clusters, and the adsorption energy strength correlates with the methanol formation rate: Cu$_{4}$/TiC(001) > Au$_{4}$/TiC(001) > Cu/ZnO(001) ≫ Cu(111), thus providing potential alternative catalysts for methanol synthesis, in principle dozens of times better than commercial Cu/ZnO based catalysts.
Starting Page	159
Ending Page	173
Page Count	15
File Format	PDF
ISSN	10225528
Journal	Topics in Catalysis
Volume Number	58
Issue Number	2-3
e-ISSN	15729028
Language	English
Publisher	Springer US
Publisher Date	2014-12-18
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Density functional calculations Metal carbides CO$_{2}$ activation H$_{2}$ dissociation Methanol synthesis Catalysis Physical Chemistry Pharmacy Industrial Chemistry/Chemical Engineering Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Methanol Synthesis on Potassium-Modified Cu(100) from CO + H$_{2}$ and CO + CO$_{2}$ + H$_{2}$

Performances of Pd Nanoparticles on Different Supports in the Direct Synthesis of H$_{2}$O$_{2}$ in CO$_{2}$-Expanded Methanol

The effect of ageing time on co-precipitated Cu/ZnO/ZrO$_{2}$ catalysts used in methanol synthesis from CO$_{2}$ and H$_{2}$

Deactivation of Copper Metal Catalysts for Methanol Decomposition, Methanol Steam Reforming and Methanol Synthesis

Methanol Synthesis from CO$_{2}$ Using Skeletal Copper Catalysts Containing Co-precipitated Cr$_{2}$O$_{3}$ and ZnO

Restructuring of Hydrogenation Metal Catalysts Under the Influence of CO and H$_{2}$

Catalysis by Enzymes: The Biological Ammonia Synthesis

CO Dissociation at Vacancy Sites on Hägg Iron Carbide: Direct Versus Hydrogen-Assisted Routes Investigated with DFT

H$_{2}$ adsorption and H/D exchange on Au/TS-1 and Au/S-1 catalysts

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO$_{2}$ and H$_{2}$

Similar Documents

Methanol Synthesis on Potassium-Modified Cu(100) from CO + H$_{2}$ and CO + CO$_{2}$ + H$_{2}$

Performances of Pd Nanoparticles on Different Supports in the Direct Synthesis of H$_{2}$O$_{2}$ in CO$_{2}$-Expanded Methanol

The effect of ageing time on co-precipitated Cu/ZnO/ZrO$_{2}$ catalysts used in methanol synthesis from CO$_{2}$ and H$_{2}$

Deactivation of Copper Metal Catalysts for Methanol Decomposition, Methanol Steam Reforming and Methanol Synthesis

Methanol Synthesis from CO$_{2}$ Using Skeletal Copper Catalysts Containing Co-precipitated Cr$_{2}$O$_{3}$ and ZnO

Restructuring of Hydrogenation Metal Catalysts Under the Influence of CO and H$_{2}$

Catalysis by Enzymes: The Biological Ammonia Synthesis

CO Dissociation at Vacancy Sites on Hägg Iron Carbide: Direct Versus Hydrogen-Assisted Routes Investigated with DFT

H$_{2}$ adsorption and H/D exchange on Au/TS-1 and Au/S-1 catalysts

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO$_{2}$ and H$_{2}$