DFT-Based Perovskite Surface Modelling: Molecular Adsorption & Reaction Pathways
From Crystal Structures to Surface Interactions, Adsorption Energies & Reaction-Barrier Analysis
About This Course
This workshop introduces a practical computational workflow for understanding how molecules interact with perovskite surfaces using density functional theory (DFT).
Participants will begin with crystal structures and surface-model preparation, progress to molecular adsorption and electronic-structure analysis, and conclude with reaction pathways and activation barriers. A guided case study of ethanol interacting with a LaAlO₃ surface will connect the three days.
Practical exercises will combine structure preparation, input-file inspection and analysis of completed calculations. Computationally intensive steps will use prepared outputs so participants can complete the analysis during the live sessions.
Aim
To provide practical training in perovskite surface modelling, molecular adsorption analysis and interpretation of surface reaction pathways using DFT-based methods.
Workshop Objectives
By the end of the workshop, participants will be able to:
- Understand the essential concepts and settings of a DFT calculation.
- Prepare and visualise perovskite crystal and surface structures.
- Construct and compare molecule–surface configurations.
- Calculate adsorption energies and interpret structural changes.
- Examine electronic-structure results to understand surface interactions.
- Interpret reaction-energy profiles and activation barriers.
- Compare surface configurations and explain the limitations of their conclusions.
Workshop Structure
Day 1: DFT Fundamentals & Perovskite Surface Modelling
Focus: Understanding the calculation workflow and preparing a reliable surface model.
Topics Covered
- Introduction to DFT and its role in materials and surface research.
- Understanding perovskite structures: ABO₃ composition and atomic arrangement.
- Bulk structures, crystal planes and surface termination—the atomic layer exposed at a surface.
- Essential calculation settings: exchange–correlation functionals, pseudopotentials, energy cutoffs and k-point sampling.
- Geometry optimisation: total energy, atomic forces and relaxed structures.
- Building a slab model—a finite set of atomic layers representing a surface.
- Choosing vacuum spacing, slab thickness and fixed atomic layers.
- Introduction to surface polarity and convergence checks.
🛠️ Hands-on Activity: Build & Inspect a Perovskite Surface
Participants will inspect a supplied LaAlO₃ crystal structure, construct a guided slab model using ASE and visualise it in VESTA. They will examine a Quantum ESPRESSO input file and interpret prepared relaxation and convergence results.
🧰 Tools Covered: ASE, VESTA, Quantum ESPRESSO, Python.
Day 2: Molecular Adsorption & Electronic-Structure Analysis
Focus: Investigating where and how ethanol binds to a perovskite surface.
Topics Covered
- Adsorption sites, molecular orientation and surface coverage.
- Molecular adsorption versus dissociative adsorption.
- Preparing ethanol–surface configurations with different starting positions.
- Relaxing molecule–surface structures and checking the final geometry.
- Calculating adsorption energy using consistent reference calculations.
- Comparing adsorption energies, bond lengths and molecule–surface distances.
- Introduction to van der Waals interactions.
- Visualising charge-density differences to examine electron redistribution.
- Introduction to density of states (DOS) and projected DOS: interpreting available electronic states and atomic contributions.
- Connecting structural and electronic results without overstating their implications.
🛠️ Hands-on Activity: Compare Molecular Adsorption Configurations
Participants will prepare alternative ethanol adsorption geometries and analyse completed DFT outputs. Using a guided Python notebook, they will calculate adsorption energies, compare relaxed structures, and interpret selected charge-density and DOS plots.
🧰 Tools Covered: ASE, VESTA, Quantum ESPRESSO outputs, Pandas, Matplotlib.
Day 3: Reaction Pathways, Activation Barriers & Comparative Surface Analysis
Focus: Understanding the energetic steps involved in a surface reaction.
Topics Covered
- Initial states, final states and reaction intermediates.
- Distinguishing reaction energy from activation energy.
- Introduction to minimum-energy pathways and transition states.
- Understanding the Nudged Elastic Band (NEB) method for mapping a reaction pathway.
- Guided demonstration of pathway-image preparation for ethanol O–H bond dissociation.
- Reading completed NEB results and checking convergence.
- Plotting energy profiles and calculating forward activation barriers.
- Comparing adsorption and reaction energetics across two or three mentor-selected surface models.
- Recognising the effects of modelling choices and the limitations of static DFT calculations.
- Organising results into a clear research interpretation.
🛠️ Hands-on Activity: Plot a Reaction Pathway & Compare Surface Models
Participants will inspect prepared reaction-pathway structures, plot an energy profile, and calculate reaction energies and activation barriers. They will combine these findings with adsorption results to compare the supplied surface models.
NEB input preparation will be demonstrated; full NEB calculations will use completed outputs.
🧰 Tools Covered: ASE, prepared Quantum ESPRESSO/NEB outputs, Python, Pandas, Matplotlib.
Who Should Enrol?
- Undergraduate students in their final year and postgraduate students in Chemistry, Physics, Materials Science, Nanotechnology and Chemical Engineering.
- PhD scholars, research associates and faculty working on perovskites, surface science, molecular adsorption or computational materials research.
- Experimental researchers interested in using DFT to understand molecular interactions with material surfaces.
- Industry professionals involved in materials modelling and surface-property analysis.
Important Dates
Registration Ends
November 1, 2026
IST 4:00 PM
Workshop Dates
October 30, 2026 – November 1, 2026
IST 5:00 PM
Workshop Outcomes
- Explain the basic principles of DFT and essential calculation settings.
- Build and visualise perovskite crystal structures and surface models.
- Prepare molecular adsorption configurations and inspect relaxed structures.
- Calculate and compare adsorption energies using provided DFT outputs.
- Interpret selected electronic-structure and charge-density plots with mentor guidance.
- Analyse prepared reaction pathways to determine reaction energies and activation barriers.
- Compare surface models and recognise the checks needed for reliable research conclusions.
Fee Structure
Student
₹2499 | $60
Ph.D. Scholar / Researcher
₹3499 | $70
Academician / Faculty
₹4499 | $80
Industry Professional
₹5499 | $100
What You’ll Gain
- Live & recorded sessions
- e-Certificate upon completion
- Post-workshop query support
- Hands-on learning experience
View All Feedbacks →