Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Methods of Medium Optimization01:28

Methods of Medium Optimization

45
Optimizing growth media enhances microbial proliferation and maximizes product yield. Statistical experimental design methodologies provide structured and reproducible approaches, offering progressively higher levels of robustness and efficiency.The One-Factor-at-a-Time (OFAT) MethodThe One-Factor-at-a-Time (OFAT) method involves adjusting a single variable while keeping all others constant. However, it cannot detect interactions between variables, often leading to suboptimal outcomes when...
45
Optimization Problems01:26

Optimization Problems

180
Optimization problems often involve identifying maximum or minimum values under specific constraints. A well-known example is determining the longest horizontal pipe that can be moved around a right-angled corner, where a 3-meter-wide hallway meets a 2-meter-wide hallway. This scenario, common in architectural design and industrial transport, can be understood conceptually through geometric and trigonometric reasoning.To visualize the problem, consider the pipe as a straight line that touches...
180
Catalysis02:50

Catalysis

32.2K
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
32.2K
Heterogeneous Catalysis01:22

Heterogeneous Catalysis

108
Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
108
Response Surface Methodology01:16

Response Surface Methodology

822
Response Surface Methodology (RSM) is a collection of statistical and mathematical techniques used to develop, improve, and optimize processes. It is particularly valuable when many input variables or factors potentially influence a response variable.
The process of RSM involves several key steps:
822
Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

1.3K
A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of the...
1.3K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Smarter Data: Rethinking Data Generation for Machine Learning Potentials in Heterogeneous Catalysis.

JACS Au·2026
Same author

First-in-human study of the dual A<sub>2</sub><sub>A</sub>/A<sub>2</sub><sub>B</sub> adenosine receptor antagonist muvadenant (M1069) in patients with advanced solid tumors.

ESMO open·2026
Same author

Pd-N-C shelled Pd nanoparticle catalysts for high-performance hydrogen peroxide electrosynthesis.

Chemical science·2026
Same author

The feasibility of apparent diffusion coefficient (ADC) histogram analysis in differentiating recurrences from postsurgical changes of soft tissue sarcoma.

Clinical radiology·2026
Same author

Hitchhikers Guide To Training More General Machine Learning Potentials in Heterogeneous Catalysis.

Journal of chemical theory and computation·2026
Same author

First Principles Identification of Active Sites in Heterogeneous Catalysis: A Case Study on Zn<sub>x</sub>Cr<sub>y</sub>O<sub>z</sub> for Syngas Conversion.

Angewandte Chemie (International ed. in English)·2026
Same journal

Inverse FIP effect plasma in the solar atmosphere: a synthesis of current understanding and new insights from AR 11967.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
Same journal

Signs of sulfur fractionation under high magnetic field strength.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
Same journal

First ionization potential fractionation of sulfur observed with spectral imaging of the coronal environment.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
Same journal

Chromospheric dynamics and turbulence regulate the solar FIP effect.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
Same journal

Exploring the link between wave activity in the photospheric velocity driver and the FIP bias in the solar corona.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
Same journal

Radiative hydrodynamic simulations of first ionization potential fractionation in solar flares.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
See all related articles

Related Experiment Video

Updated: Mar 27, 2026

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow
08:58

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

Published on: October 17, 2025

801

Towards rational catalyst design: a general optimization framework.

Ziyun Wang1, P Hu2

  • 1School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, UK Key Laboratory for Advanced Materials, Center for Computational Chemistry, and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, People's Republic of China.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|January 13, 2016
PubMed
Summary
This summary is machine-generated.

This study introduces an optimization framework for rational catalyst design in heterogeneous catalysis. The method converts catalyst design into a solvable optimization problem, demonstrating its utility with gradient ascent.

Keywords:
catalyst designdensity functional theoryheterogeneous catalysisoptimizationrational design

More Related Videos

Design and Optimization Strategies of a High-Performance Vented Box
14:23

Design and Optimization Strategies of a High-Performance Vented Box

Published on: June 9, 2023

1.7K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.7K

Related Experiment Videos

Last Updated: Mar 27, 2026

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow
08:58

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

Published on: October 17, 2025

801
Design and Optimization Strategies of a High-Performance Vented Box
14:23

Design and Optimization Strategies of a High-Performance Vented Box

Published on: June 9, 2023

1.7K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.7K

Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Rational catalyst design is crucial for advancing heterogeneous catalysis.
  • Developing systematic approaches to catalyst discovery remains a significant challenge.
  • Previous design efforts have laid the groundwork for new methodologies.

Purpose of the Study:

  • To introduce a general optimization framework for rational catalyst design.
  • To demonstrate the application of this framework using a specific optimization method.
  • To provide a versatile approach applicable to various catalyst design schemes.

Main Methods:

  • Formulating catalyst design as a mathematical optimization problem.
  • Employing the gradient ascent method as an example optimization technique.
  • Developing a general framework applicable to diverse catalyst design challenges.

Main Results:

  • Successfully converted the catalyst design process into an optimization problem.
  • Demonstrated the efficacy of the gradient ascent method within the proposed framework.
  • Validated the framework's potential for systematic and rational catalyst development.

Conclusions:

  • The proposed optimization framework offers a systematic approach to rational catalyst design.
  • This methodology can streamline the discovery and optimization of novel catalysts.
  • The framework's adaptability suggests broad applicability in heterogeneous catalysis research.