PBE - Catalysis

What is PBE in the Context of Catalysis?

The Perdew–Burke–Ernzerhof (PBE) functional is a widely used exchange-correlation functional in the realm of Density Functional Theory (DFT). It is commonly employed for the computational modeling of materials and chemical reactions, making it particularly relevant in the field of catalysis.

Why is PBE Important in Catalysis?

PBE provides a balanced description of various properties such as bond energies, reaction barriers, and surface energies. This makes it a popular choice for modeling catalytic processes, where accurate predictions of these properties are crucial for understanding and optimizing catalytic activity.

How Does PBE Compare to Other Functionals?

While PBE is widely used, it is not without limitations. For instance, it often underestimates band gaps and can sometimes fail to accurately describe dispersion interactions. Researchers sometimes use hybrid functionals or van der Waals corrections to improve accuracy for specific systems.

Applications of PBE in Catalysis

PBE is extensively used in studying a range of catalytic systems such as heterogeneous catalysis, homogeneous catalysis, and enzymatic reactions. For example, it has been employed to model the interaction of reactants with catalytic surfaces, the stability of intermediates, and the identification of transition states.

Limitations and Challenges

One of the primary challenges with PBE is its tendency to inadequately describe systems where strong correlation effects are present. Additionally, it may not always provide reliable energy differences for spin states in certain catalytic complexes.

Future Directions

Researchers are continuously working on developing new functionals and improving existing ones. The integration of machine learning techniques with DFT, including PBE, is an exciting avenue that promises to enhance the accuracy and efficiency of catalytic modeling.

Relevant Publications

An Unfitted Finite Element Poisson-Boltzmann Solver with Automatic Resolving of Curved Molecular Surface.

Issue Release: 2024

Novel two-dimensional HfSiN monolayer with excellent bandgap modulation and electronic properties modulation.

Issue Release: 2024

Amonafide-based HO-responsive theranostic prodrugs: Exploring the correlation between HO level and anticancer efficacy.

Issue Release: 2024

First-principles study on the effect of torsional deformation on WSe as an anode material for calcium ion batteries.

Issue Release: 2024

New insights and reaction mechanisms on ZrO (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study.

Issue Release: 2024

A systematic investigation of chromium and vanadium impurities in a Janus GaSO monolayer towards spintronic applications.

Issue Release: 2024

First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH)(DNAT)].

Issue Release: 2024

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory.

Issue Release: 2024

Theoretical insight into physical characteristics of lead-free perovskites RbTlSbX (X = Cl, Br, I) for optoelectronic devices.

Issue Release: 2024

A Double Network Composite Hydrogel with Self-Regulating Cu/Luteolin Release and Mechanical Modulation for Enhanced Wound Healing.

Issue Release: 2024

Quantum-Quantum and Quantum-Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded -Bethe-Salpeter Equation.

Issue Release: 2024

Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations.

Issue Release: 2024

Exploring the multifaceted properties: electronic, magnetic, Curie temperature, elastic, thermal, and thermoelectric characteristics of gadolinium-filled PtSb skutterudite.

Issue Release: 2024

Characterization of chitosan film incorporated pine bark extract and application in carp slices packaging.

Issue Release: 2024

Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States.

Issue Release: 2024

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks.

Issue Release: 2024

Monolayer 1T-AgS with Excellent Thermoelectric Properties.

Issue Release: 2024

Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.

Issue Release: 2024

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

Issue Release: 2024

Mechanistic study of the atomic layer deposition of cobalt: a combined mass spectrometric and computational approach.

Issue Release: 2024

How Do Catalysts Influence Evolution Reactions?

What is In Situ Crystallization?

What is Environmental Catalysis?

What is the Role of Computational Chemistry?

What are Lysozymes?

How Do Hybrid Catalysts Combine the Best of Different Catalytic Systems?

How Does Catalyst Complexity Impact Its Cost?

What are Nanostructured Ceramics?

How Does Photolithography Relate to Catalysis?

What Are the Benefits of Using Twitter for Catalysis Research?

Partnered Content Networks

Relevant Topics