Next Article in Journal
Carbon Supported Multi-Branch Nitrogen-Containing Polymers as Oxygen Reduction Catalysts
Next Article in Special Issue
Molecular Rh(III) and Ir(III) Catalysts Immobilized on Bipyridine-Based Covalent Triazine Frameworks for the Hydrogenation of CO2 to Formate
Previous Article in Journal
An Iron-Based Catalyst with Multiple Active Components Synergetically Improved Electrochemical Performance for Oxygen Reduction Reaction
Article Menu
Issue 6 (June) cover image

Export Article

Open AccessArticle
Catalysts 2018, 8(6), 244; https://doi.org/10.3390/catal8060244

Theoretical Study of the Mechanism for CO2 Hydrogenation to Methanol Catalyzed by trans-RuH2(CO)(dpa)

1
College of Chemical Engineering, Nanjing Tech University, Nanjing 210009, China
2
School of Chemical, Biological & Materials Engineering, University of Oklahoma, Norman, OK 73019, USA
*
Authors to whom correspondence should be addressed.
Received: 6 May 2018 / Revised: 30 May 2018 / Accepted: 8 June 2018 / Published: 11 June 2018
(This article belongs to the Special Issue Catalysis and Catalytic Processes for CO2 Conversion)
Full-Text   |   PDF [3343 KB, uploaded 11 June 2018]   |  

Abstract

In this work, the reaction mechanism for the conversion of CO2 and H2 to methanol has been researched by density functional theory (DFT). The production of methanol from CO2 and H2 is catalyzed by a univocal bifunctional pincer-type complex trans-RuH2(CO)(dpa) (dpa = bis-(2-diphenylphosphinoethyl)amine). The reaction mechanism includes three continuous catalytic processes: (1) CO2 is converted to formic acid; (2) formic acid is converted to formaldehyde and water; (3) formaldehyde is converted to methanol. By computing the catalytic processes, we have shown that the rate-limiting step in the whole process is the direct cleavage of H2. The calculated largest free energy barrier is 21.6 kcal/mol. However, with the help of water, the free energy barrier can be lowered to 12.7 kcal/mol, which suggests viability of trans-RuH2(CO)(dpa) as a catalyst for the direct conversion of CO2 and H2 to methanol. View Full-Text
Keywords: CO2 hydrogenation; formic acid; formaldehyde; methanol; trans-RuH2(CO)(dpa); density functional theory CO2 hydrogenation; formic acid; formaldehyde; methanol; trans-RuH2(CO)(dpa); density functional theory
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Zhou, J.; Huang, L.; Yan, W.; Li, J.; Liu, C.; Lu, X. Theoretical Study of the Mechanism for CO2 Hydrogenation to Methanol Catalyzed by trans-RuH2(CO)(dpa). Catalysts 2018, 8, 244.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Catalysts EISSN 2073-4344 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top