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 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.

An Adjoint Based Approach for Optimal Design of Morphing SMP

2013 ◽  
Author(s):  
Shuang Wang ◽  
John C. Brigham
Keyword(s):  
Shape Change ◽  
Mechanical Energy ◽  
Optimization Methods ◽  
Design Parameters ◽  
Optimization Strategy ◽  
Thermally Activated ◽  
Gradient Based ◽  
Nonlinear Optimization Methods ◽  
Numerical Representations ◽  
Objective Functional

This work presents a strategy to identify the optimal localized activation and actuation for a morphing thermally activated SMP structure or structural component to obtain a targeted shape change or set of shape features, subject to design objectives such as minimal total required energy and time. This strategy combines numerical representations of the SMP structure’s thermo-mechanical behavior subject to activation and actuation with gradient-based nonlinear optimization methods to solve the morphing inverse problem that includes minimizing cost functions which address thermal and mechanical energy, morphing time, and damage. In particular, the optimization strategy utilizes the adjoint method to efficiently compute the gradient of the objective functional(s) with respect to the design parameters for this coupled thermo-mechanical problem.

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.

scholarly journals Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations

2019 ◽  
Vol 21 (35) ◽  
pp. 19269-19280 ◽  
Author(s):  
Yalan Wang ◽  
Ling Xiao ◽  
Yanying Qi ◽  
Mehdi Mahmoodinia ◽  
Xiang Feng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Catalyst Activity ◽  
Catalyst Design ◽  
Scaling Relations ◽  
Microkinetic Modeling ◽  
Catalyst Screening ◽  
Rapid Prediction ◽  
Surface Energetics ◽  
Rational Catalyst Design

The improved UBI-QEP+BEP are utilized to rapidly estimate surface energetics, which satisfactorily fit the DFT (BEEF-vdW) values. These energetics are then applied in microkinetic modeling to predict catalyst activity and perform catalyst screening.

Confinement Effects on Chemical Reactions — Toward an Integrated Rational Catalyst Design

ChemInform ◽  
2007 ◽  
Vol 38 (34) ◽  
Author(s):  
Erik E. Santiso ◽  
Milen K. Kostov ◽  
Aaron M. George ◽  
Marco Buongiorno Nardelli ◽  
Keith E. Gubbins
Keyword(s):  
Chemical Reactions ◽  
Catalyst Design ◽  
Confinement Effects ◽  
Rational Catalyst Design

scholarly journals Application of an Efficient Gradient-Based Optimization Strategy for Aircraft Wing Structures

Aerospace ◽  
2018 ◽  
Vol 5 (1) ◽  
pp. 3 ◽  
Author(s):  
Odeh Dababneh ◽  
Timoleon Kipouros ◽  
James Whidborne
Keyword(s):  
Optimization Strategy ◽  
Aircraft Wing ◽  
Wing Structures ◽  
Gradient Based
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