scholarly journals A rational catalyst design of CO oxidation using the bonding contribution equation

2017 ◽  
Vol 53 (58) ◽  
pp. 8106-8109 ◽  
Author(s):  
Ziyun Wang ◽  
P. Hu
Keyword(s):  
Co Oxidation ◽  
Rational Design ◽  
Heterogeneous Catalysts ◽  
Catalyst Design ◽  
Rational Catalyst Design

A rational design of heterogeneous catalysts is an important yet challenging task.

scholarly journals Catalyst design for biorefining

2016 ◽  
Vol 374 (2061) ◽  
pp. 20150081 ◽  
Author(s):  
Karen Wilson ◽  
Adam F. Lee
Keyword(s):  
Rational Design ◽  
Heterogeneous Catalysts ◽  
Agricultural Land ◽  
Low Cost ◽  
High Volume ◽  
Catalyst Design ◽  
Sustainable Transportation ◽  
Grand Challenge ◽  
Sustainable Resources ◽  
Petroleum Refineries

The quest for sustainable resources to meet the demands of a rapidly rising global population while mitigating the risks of rising CO 2 emissions and associated climate change, represents a grand challenge for humanity. Biomass offers the most readily implemented and low-cost solution for sustainable transportation fuels, and the only non-petroleum route to organic molecules for the manufacture of bulk, fine and speciality chemicals and polymers. To be considered truly sustainable, biomass must be derived from resources which do not compete with agricultural land use for food production, or compromise the environment (e.g. via deforestation). Potential feedstocks include waste lignocellulosic or oil-based materials derived from plant or aquatic sources, with the so-called biorefinery concept offering the co-production of biofuels, platform chemicals and energy; analogous to today’s petroleum refineries which deliver both high-volume/low-value (e.g. fuels and commodity chemicals) and low-volume/high-value (e.g. fine/speciality chemicals) products, thereby maximizing biomass valorization. This article addresses the challenges to catalytic biomass processing and highlights recent successes in the rational design of heterogeneous catalysts facilitated by advances in nanotechnology and the synthesis of templated porous materials, as well as the use of tailored catalyst surfaces to generate bifunctional solid acid/base materials or tune hydrophobicity.

scholarly journals Rational catalyst design for CO oxidation: a gradient-based optimization strategy

2021 ◽  
Author(s):  
Ziyun Wang ◽  
P. Hu
Keyword(s):  
Co Oxidation ◽  
Catalyst Design ◽  
Optimization Strategy ◽  
Gradient Based ◽  
Rational Catalyst Design

In this work, we proposed a gradient-based optimization strategy for rational catalyst design.

scholarly journals CO Oxidation Capabilities of La- and Nd-Based Perovskites

Fuels ◽  
2022 ◽  
Vol 3 (1) ◽  
pp. 31-43
Author(s):  
Thomas Ruh ◽  
Richard Buchinger ◽  
Lorenz Lindenthal ◽  
Florian Schrenk ◽  
Christoph Rameshan
Keyword(s):  
Co Oxidation ◽  
Ignition Temperature ◽  
Heterogeneous Catalysts ◽  
Catalyst Design ◽  
Co Doping ◽  
Interesting Approach ◽  
Material Choice ◽  
A Site ◽  
Perovskite Type

Catalytic tests to assess the performance of mixed perovskite-type oxides (La0.9Ca0.1FeO3-δ, La0.6Ca0.4FeO3-δ, Nd0.9Ca0.1FeO3-δ, Nd0.6Ca0.4FeO3-δ, Nd0.6Ca0.4Fe0.9Co0.1O3-δ, Nd0.6Ca0.4Fe0.97Ni0.03O3-δ, and LSF) with respect to CO oxidation are presented as well as characterization of the materials by XRD and SEM. Perovskites are a highly versatile class of materials due to their flexible composition and their ability to incorporate dopants easily. CO oxidation is a widely used “probe reaction” for heterogeneous catalysts. In this study, it is demonstrated how tuning the composition of the catalyst material (choice of A-site cation, A-site and B-site doping) greatly influences the activity. Changing the A-site cation to Nd3+ or increasing the concentration of Ca2+ as A-site dopant improves the performance of the catalyst. Additional B-site doping (e.g., Co) affects the performance as well—in the case of Co-doping by shifting ignition temperature to lower temperatures. Thus, perovskites offer an interesting approach to intelligent catalyst design and tuning the specific properties towards desired applications.

scholarly journals Facet-Dependent Reactivity of Ceria Nanoparticles Exemplified by CeO2-Based Transition Metal Catalysts: A Critical Review

Catalysts ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 452
Author(s):  
Michalis Konsolakis ◽  
Maria Lykaki
Keyword(s):  
Transition Metal ◽  
Co Oxidation ◽  
Critical Review ◽  
Rational Design ◽  
Metal Catalysts ◽  
Co2 Hydrogenation ◽  
Transition Metal Catalysts ◽  
Fine Tuning ◽  
Ceria Nanoparticles ◽  
Highly Active

The rational design and fabrication of highly-active and cost-efficient catalytic materials constitutes the main research pillar in catalysis field. In this context, the fine-tuning of size and shape at the nanometer scale can exert an intense impact not only on the inherent reactivity of catalyst’s counterparts but also on their interfacial interactions; it can also opening up new horizons for the development of highly active and robust materials. The present critical review, focusing mainly on our recent advances on the topic, aims to highlight the pivotal role of shape engineering in catalysis, exemplified by noble metal-free, CeO2-based transition metal catalysts (TMs/CeO2). The underlying mechanism of facet-dependent reactivity is initially discussed. The main implications of ceria nanoparticles’ shape engineering (rods, cubes, and polyhedra) in catalysis are next discussed, on the ground of some of the most pertinent heterogeneous reactions, such as CO2 hydrogenation, CO oxidation, and N2O decomposition. It is clearly revealed that shape functionalization can remarkably affect the intrinsic features and in turn the reactivity of ceria nanoparticles. More importantly, by combining ceria nanoparticles (CeO2 NPs) of specific architecture with various transition metals (e.g., Cu, Fe, Co, and Ni) remarkably active multifunctional composites can be obtained due mainly to the synergistic metalceria interactions. From the practical point of view, novel catalyst formulations with similar or even superior reactivity to that of noble metals can be obtained by co-adjusting the shape and composition of mixed oxides, such as Cu/ceria nanorods for CO oxidation and Ni/ceria nanorods for CO2 hydrogenation. The conclusions derived could provide the design principles of earth-abundant metal oxide catalysts for various real-life environmental and energy applications.

scholarly journals A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions

2017 ◽  
Vol 8 (4) ◽  
pp. 2841-2851 ◽  
Author(s):  
Yining Ji ◽  
Hongming Li ◽  
Alan M. Hyde ◽  
Qinghao Chen ◽  
Kevin M. Belyk ◽  
...  
Keyword(s):  
Rational Design ◽  
Catalyst Design ◽  
Mechanistic Studies ◽  
Catalyst Activation ◽  
Palladium Catalyzed ◽  
Catalyzed Reactions

Detailed mechanistic studies of a Pd-catalyzed asymmetric C–N coupling led to a rational design of a new series of bis-phosphine mono-oxides ligated Pd(ii) pre-catalysts that allow for reliable and complete catalyst activation.

Influence of Pt Size and CeO2 Morphology at the Pt-CeO2 Interface in CO Oxidation

2021 ◽  
Author(s):  
Sinmyung Yoon ◽  
Hyunwoo Ha ◽  
Jihun Kim ◽  
Eonu Nam ◽  
Mi Yoo ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Metal Nanoparticles ◽  
Rational Design ◽  
Catalytic Performance ◽  
Electronic Interactions ◽  
Oxide Supports ◽  
Metal Support ◽  
Metal Support Interactions

Understanding the inherent catalytic nature of the interface between metal nanoparticles (NPs) and oxide supports enables the rational design of metal-support interactions for high catalytic performance. Electronic interactions at the...

scholarly journals Twin boundary migration in an individual platinum nanocrystal during catalytic CO oxidation

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jérôme Carnis ◽  
Aseem Rajan Kshirsagar ◽  
Longfei Wu ◽  
Maxime Dupraz ◽  
Stéphane Labat ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Twin Boundary ◽  
Density Functional ◽  
Boundary Migration ◽  
Catalyst Design ◽  
Crystal Defects ◽  
Three Dimensions ◽  
Platinum Nanoparticle ◽  
Structural Characterisation

AbstractAt the nanoscale, elastic strain and crystal defects largely influence the properties and functionalities of materials. The ability to predict the structural evolution of catalytic nanocrystals during the reaction is of primary importance for catalyst design. However, to date, imaging and characterising the structure of defects inside a nanocrystal in three-dimensions and in situ during reaction has remained a challenge. We report here an unusual twin boundary migration process in a single platinum nanoparticle during CO oxidation using Bragg coherent diffraction imaging as the characterisation tool. Density functional theory calculations show that twin migration can be correlated with the relative change in the interfacial energies of the free surfaces exposed to CO. The x-ray technique also reveals particle reshaping during the reaction. In situ and non-invasive structural characterisation of defects during reaction opens new avenues for understanding defect behaviour in confined crystals and paves the way for strain and defect engineering.

Toward rational catalyst design for partial hydrogenation of dimethyl oxalate to methyl glycolate: a descriptor-based microkinetic analysis

2019 ◽  
Vol 9 (20) ◽  
pp. 5763-5773 ◽  
Author(s):  
Wei-Qi Yan ◽  
Jun-Bo Zhang ◽  
Ling Xiao ◽  
Yi-An Zhu ◽  
Yue-Qiang Cao ◽  
...  
Keyword(s):  
Catalyst Design ◽  
Partial Hydrogenation ◽  
Dimethyl Oxalate ◽  
Catalyst Screening ◽  
Methyl Glycolate ◽  
Rational Catalyst Design

A descriptor-based microkinetic analysis has been performed to provide a basis for the catalyst screening for DMO hydrogenation to MG.

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