4.8 Article

Computational Study of CO2 Methanation on Ru/CeO2 Model Surfaces: On the Impact of Ru Doping in CeO2

Related references

Note: Only part of the references are listed.
Article Energy & Fuels

Low-temperature CO2 methanation over Ru/CeO2: Investigation into Ru loadings

Chunfen Wang et al.

Summary: The in-depth study of reaction intermediates, especially metal-support interactions, has brought great promise and challenges to the application of Ru-based catalysts in CO2 methanation. Catalysts with different Ru loadings were prepared using CeO2 as the support, and it was found that 1%Ru/CeO2 showed excellent low-temperature methanation activity. The study also revealed that the concentration of oxygen vacancies and the metal-support interaction increased as the metal loading increased. In addition, the formation of CO intermediates was favored under low-temperature conditions, while the formation of HCOO* intermediates was favored under high-temperature conditions.
Article Chemistry, Physical

DFT-based microkinetic model analysis of dry reforming of methane over Ru7/CeO2(111) and Ru7/CeO2(110): key role of surface lattice oxygen vacancy

Peng-Fei Qu et al.

Summary: This study investigates the mechanism of the dry reforming reaction using Ru/CeO2 catalysts. The results show that surface oxygen vacancies play a crucial role in the activation of CO2, and the H-assisted oxygen reverse spillover mechanism is the main process. Ru-7/CeO2(110) is more likely to form oxygen vacancies compared to Ru-7/CeO2(111), and the formation of oxygen vacancies correlates with the DRM reaction rate.

CATALYSIS SCIENCE & TECHNOLOGY (2022)

Article Energy & Fuels

Integrated CO2 capture and methanation on Ru/CeO2-MgO combined materials: Morphology effect from CeO2 support

Shuzhuang Sun et al.

Summary: Integrated CO2 capture and methanation (ICCM) is attracting more attention for reducing CO2 emissions. This study developed and applied combined materials for the ICCM process, and investigated the influence of different morphologies of CeO2 on CO2 conversion and CH4 yield. The results showed that CeO2 materials with rod and particle morphologies exhibited better catalytic performance, with the rod morphology performing exceptionally well in terms of stability and reusability. In situ DRIFTS analysis revealed important methanation intermediates in the ICCM process.
Article Chemistry, Physical

Breaking structure sensitivity in CO2 hydrogenation by tuning metal-oxide interfaces in supported cobalt nanoparticles

Alexander Parastaev et al.

Summary: A high dispersion of the active metal phase on oxide supports is crucial for designing efficient heterogeneous catalysts. In addition to nanoparticles, clusters and single metal atoms also have potential applications in various reactions. However, reducing the size of metal particles below a certain threshold often leads to decreased catalytic performance due to structure sensitivity. In this study, the authors demonstrate that engineering the catalytic sites at the metal-oxide interface in cerium oxide-zirconium dioxide (ceria-zirconia)-supported cobalt overcomes this issue and produces a highly active CO2 methanation catalyst with superior performance compared to larger particles under the same conditions.

NATURE CATALYSIS (2022)

Article Chemistry, Multidisciplinary

Theoretical insight into the strong size-dependence of dry reforming of methane over Ru/CeO2

Peng-Fei Qu et al.

Summary: The catalytic activity of transitional metals in the dry reforming of methane (DRM) is strongly dependent on their size, with Ru2 and Ru4 models showing optimal performance. This is attributed to their easier activation of CO2 and stronger CO adsorption ability. Microkinetic modeling reveals that CO2 activation is the rate-controlling step in DRM, and 2D cluster models are more likely to form interfacial oxygen vacancies. These findings provide insight into the behavior of DRM over different Ru coverages and contribute to the design of more efficient DRM catalysts.

JOURNAL OF CO2 UTILIZATION (2022)

Article Chemistry, Applied

Catalytic performance of Ni catalysts supported on CeO2 with different morphologies for low-temperature CO2 methanation

Thapanee Jomjaree et al.

Summary: This study prepared a series of Ni catalysts supported on CeO2 with different morphologies and evaluated their catalytic performance for low-temperature CO2 methanation. Among these catalysts, Ni/CeO2-PH exhibited the highest CO2 conversion and CH4 selectivity, making it the optimum catalyst for this reaction.

CATALYSIS TODAY (2021)

Article Chemistry, Physical

Elucidating the Role of the Metal Catalyst and Oxide Support in the Ru/CeO2-Catalyzed CO2 Methanation Mechanism

Sergio Lopez-Rodriguez et al.

Summary: This study investigates the CO2 methanation mechanism on a Ru/CeO2 catalyst using NAP-XPS, DRIFTS, and DFT calculations, highlighting the important role of the ceria support in the overall process.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Physical

Highly active Ni/CeO2 catalyst for CO2 methanation: Preparation and characterization

Ning Rui et al.

Summary: The Ni/CeO2 catalyst prepared via gas discharge plasma and hydrogen reduction shows high activity in CO2 methanation at low temperatures, with excellent CH4 formation rate and redox property. The unique interfacial structure and metal-support interaction lead to the formation of rich interfacial Ni-CeO2 sites, improving the catalyst's performance significantly in H-2 splitting and CO2 activation.

APPLIED CATALYSIS B-ENVIRONMENTAL (2021)

Article Chemistry, Physical

Effect of Ru loading on Ru/CeO2 catalysts for CO2 methanation

Sergio Lopez-Rodriguez et al.

Summary: The study examined the effect of Ru loading on CeO2 supports for the CO2 methanation reaction, finding that 2.5 wt.% Ru loading showed optimal performance with respect to both the interaction between Ru and ceria and the efficiency of CO2 conversion. The catalyst comprises a balance between surface carbon group formation and further hydrogenation at this loading.

MOLECULAR CATALYSIS (2021)

Article Chemistry, Physical

Improved Pd/CeO2 Catalysts for Low-Temperature NO Reduction: Activation of CeO2 Lattice Oxygen by Fe Doping

Long Zhang et al.

Summary: Developing better three-way catalysts with improved low-temperature performance is crucial for cold start emission control. Research shows that N2O formation can be reduced and N-2 selectivity can be improved at low temperatures by combining metal Pd and CeO2 in reactions; it is predicted that doping CeO2 with Fe can increase oxygen vacancies and lower the onset temperature of N-2 formation for a Pd catalyst supported on Fe-doped CeO2 prepared by flame spray pyrolysis.

ACS CATALYSIS (2021)

Article Chemistry, Physical

Facile Cr3+-Doping Strategy Dramatically Promoting Ru/CeO2 for Low-Temperature CO2 Methanation: Unraveling the Roles of Surface Oxygen Vacancies and Hydroxyl Groups

Xianglan Xu et al.

Summary: The introduction of Cr element in the support of Ru/CeO2 catalyst significantly enhanced CO2 methanation activity, primarily by promoting the formate pathway. Cr3+ doping increased the number of surface oxygen vacancies and hydroxyl groups, thereby increasing the production of bicarbonates and formates, leading to improved methane production rates at low temperatures for the Ru/Ce(0.9)Cr(0.1)O(x) catalyst.

ACS CATALYSIS (2021)

Article Chemistry, Multidisciplinary

Mechanistic Connections between CO2 and CO Hydrogenation on Dispersed Ruthenium Nanoparticles

Haefa Mansour et al.

Summary: This study investigates the catalytic routes for upgrading CO2 to CO and hydrocarbons on dispersed Ru nanoparticles, revealing the elementary steps involved in these reactions and shedding light on the mechanism of CO2 activation. The kinetic hurdles in forming CH4 from CO2 are shown to stem not from the inertness of CO2 itself, but from the intermediate formation of CO molecules and the rate inhibition caused by chemisorbed CO. The findings are based on a combination of spectroscopic, isotopic, and kinetic measurements, highlighting the importance of considering the effects of nanoparticle structure and composition on reactivity and selectivity in CO2-H2 reactions.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Nature of the Active Sites on Ni/CeO2 Catalysts for Methane Conversions

Pablo G. Lustemberg et al.

Summary: Research has shown that cationic Ni atoms in clusters at step edges on the CeO2(111) surface are the most active sites for methane conversion reactions, with their small size and high Ni chemical potential contributing to their activity. Density functional theory calculations have clarified the reasons behind this observation, highlighting the importance of the size and morphology of supported Ni nanoparticles, strong Ni-support bonding, and charge transfer at step edges for high catalytic activity, particularly in the activation barrier for C-H bond cleavage during CH4 dissociative adsorption. This knowledge is expected to inspire the development of more efficient catalysts for these reactions.

ACS CATALYSIS (2021)

Article Chemistry, Physical

Ni-Mn catalysts on silica-modified alumina for CO2 methanation

Wilbert L. Vrijburg et al.

JOURNAL OF CATALYSIS (2020)

Article Energy & Fuels

Reaction mechanism of CO2 methanation over Rh/TiO2 catalyst

Yingju Yang et al.

Article Chemistry, Physical

Dynamics of gold clusters on ceria during CO oxidation

Ming-Wen Chang et al.

JOURNAL OF CATALYSIS (2020)

Article Chemistry, Applied

Lattice oxygen activation in transition metal doped ceria

Ya-Qiong Su et al.

CHINESE JOURNAL OF CATALYSIS (2020)

Article Multidisciplinary Sciences

Tuning Pt-CeO2 interactions by high-temperature vapor-phase synthesis for improved reducibility of lattice oxygen

Xavier Isidro Pcrcira-Hcrnandcz et al.

NATURE COMMUNICATIONS (2019)

Article Chemistry, Physical

Efficient Base-Metal NiMn/TiO2 Catalyst for CO2 Methanation

Wilbert L. Vrijburg et al.

ACS CATALYSIS (2019)

Article Chemistry, Multidisciplinary

A Linear Scaling Relation for CO Oxidation on CeO2-Supported Pd

Jin-Xun Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Multidisciplinary

Low-Temperature Restructuring of CeO2-Supported Ru Nanoparticles Determines Selectivity in CO2 Catalytic Reduction

Aisulu Aitbekova et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Physical

Influence of the oxide support reducibility on the CO2 methanation over Ru-based catalysts

Jochen A. H. Dreyer et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2017)

Article Chemistry, Multidisciplinary

LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT

Stefan Maintz et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)

Article Chemistry, Physical

Do Au Atoms Titrate Ce3+ Ions at the CeO2-x(111) Surface?

Krzysztof Kosmider et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Multidisciplinary

Active Site Dependent Reaction Mechanism over Ru/CeO2 Catalyst toward CO2 Methanation

Fei Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Physical

Elucidation of the high CO2 reduction selectivity of isolated Rh supported on TiO2: a DFT study

Sicong Ma et al.

CATALYSIS SCIENCE & TECHNOLOGY (2016)

Article Chemistry, Multidisciplinary

Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

Thomas A. Manz et al.

RSC ADVANCES (2016)

Review Chemistry, Physical

The surface chemistry of cerium oxide

David R. Mullins

SURFACE SCIENCE REPORTS (2015)

Article Chemistry, Multidisciplinary

The Optimally Performing Fischer-Tropsch Catalyst

Ivo A. W. Filot et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Article Chemistry, Physical

Highly active Ni-promoted mesostructured silica nanoparticles for CO2 methanation

M. A. A. Aziz et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2014)

Review Chemistry, Multidisciplinary

Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

Joachim Paier et al.

CHEMICAL REVIEWS (2013)

Review Chemistry, Physical

Hydrogen from renewable electricity: An international review of power-to-gas pilot plants for stationary applications

Gerda Gahleitner

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2013)

Article Chemistry, Physical

Further Theoretical Evidence for Hydrogen-Assisted CO Dissociation on Ru(0001)

Dominic R. Alfonso

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

Article Chemistry, Multidisciplinary

A nano-windmill driven by a flux of water vapour: a comparison to the rotating ATPase

Patrycja Niton et al.

NANOSCALE (2013)

Article Chemistry, Physical

Ni/CeO2 catalysts with high CO2 methanation activity and high CH4 selectivity at low temperatures

Shohei Tada et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2012)

Article Chemistry, Physical

First-Principles Study of CO Adsorption and Oxidation on Ru-Doped CeO2(111) Surface

Hsin-Tsung Chen

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Article Chemistry, Physical

Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2

Aoife B. Kehoe et al.

CHEMISTRY OF MATERIALS (2011)

Article Chemistry, Physical

CO2 methanation on Ru-doped ceria

Sudhanshu Sharma et al.

JOURNAL OF CATALYSIS (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

Volker L. Deringer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Theory of gold on ceria

Changjun Zhang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Multidisciplinary

Reaction Mechanisms for the CO Oxidation on Au/CeO2 Catalysts: Activity of Substitutional Au3+/Au+ Cations and Deactivation of Supported Au+ Adatoms

Matteo Farnesi Camellone et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Direct versus Hydrogen-Assisted CO Dissociation

Sharan Shetty et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

Au on (111) and (110) surfaces of CeO2:: A density-functional theory study

Ying Chen et al.

SURFACE SCIENCE (2008)

Review Chemistry, Physical

Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges

M. Veronica Ganduglia-Pirovano et al.

SURFACE SCIENCE REPORTS (2007)

Article Materials Science, Multidisciplinary

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman et al.

COMPUTATIONAL MATERIALS SCIENCE (2006)

Article Chemistry, Physical

Electronic and atomistic structures of clean and reduced ceria surfaces

S Fabris et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Chemistry, Physical

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)