VASP Tutorial: How to Calculate Gibbs Free Energy (ΔG) for Electrocatalysis & Photocatalysis

#VASP #DFT #Electrocatalysis #Photocatalysis #GibbsFreeEnergy #HER #OER #ORR #CO2Reduction #CO2RR #Catalysis #ComputationalChemistry #MaterialsScience #SurfaceScience #FirstPrinciples #AbInitio #VASPKIT #EnergyMaterials #Electrochemistry #deobratqmatx In this tutorial, we present a universal workflow for calculating Gibbs free energy (ΔG) in electrocatalysis and photocatalysis using Density Functional Theory (DFT) with VASP and VASPKIT. This framework provides a general and transferable approach for evaluating catalytic activity, reaction spontaneity, and thermodynamic feasibility of surface reactions. This method is applicable to a wide range of catalytic processes, including: Hydrogen Evolution Reaction (HER) Oxygen Evolution Reaction (OER) Oxygen Reduction Reaction (ORR) CO₂ Reduction Reaction (CO₂RR) Sulfur Reduction Reaction (SRR) Nitrogen Reduction Reaction (NRR) All these reactions follow a common thermodynamic description based on: ✔ Adsorption energies from DFT calculations ✔ Zero-point energy (ZPE) corrections ✔ Entropy and thermal contributions ✔ Standard Hydrogen Electrode (SHE/CHE) model ✔ Gibbs free energy (ΔG) construction 🔬 In this tutorial, you will learn how to: ⚛️ Understand Gibbs free energy in electrocatalysis and photocatalysis 💻 Set up DFT calculations using VASP for catalytic systems 🔧 Use VASPKIT for post-processing and thermodynamic corrections ⚡ Apply the Computational Hydrogen Electrode (CHE) model 📊 Calculate adsorption energies for reaction intermediates 🌡 Include zero-point energy (ZPE) corrections 📉 Evaluate entropy and thermal contributions 📈 Construct Gibbs free energy diagrams 🔬 Analyze catalytic reaction pathways 🎯 Compare catalytic activity across different materials 🎯 Key Insight The same thermodynamic workflow can be applied to all catalytic systems, making this approach a universal method for computational electrocatalysis and photocatalysis studies. By combining DFT-based energetics with thermodynamic corrections, we can reliably predict: Reaction feasibility Rate-determining steps Catalytic efficiency Material performance trends ⏱️ Timestamps 00:00 Introduction: Gibbs Free Energy in Electrocatalysis/Photocatalysis 02:45 Computational Hydrogen Electrode (CHE) Model 03:45 Gas-Phase H₂ Setup 06:15 H₂ Optimization in VASP 07:55 Frequency Calculation (H₂) 11:05 Thermal Corrections using VASPKIT 14:15 Final G(H₂) Calculation 14:35 Pt(111) Slab Construction 18:40 Surface Optimization 20:25 Hydrogen Adsorption Sites (Top, FCC, HCP, Bridge) 25:15 Adsorption Calculations (H*) 29:30 Frequency Calculations for Adsorbed H 38:00 VASPKIT Thermal Corrections 40:42 Stability of Adsorption Sites 41:17 Gibbs Free Energy Calculation (ΔG_H*) 48:35 Final Results & Discussion 🎯 This tutorial is ideal for: 🔹 Materials Science students 🔹 Computational chemists and physicists 🔹 Catalysis and surface science researchers 🔹 Electrochemistry and photocatalysis researchers 🔹 Energy materials scientists 🔹 PhD researchers working in DFT 🔹 Anyone studying reaction mechanisms using first-principles methods 📁 Resources 📂 GitHub Repository: https://github.com/deobratsingh9/Gibb... 🎥 YouTube Channel:    / @deobratqmatx   📧 Contact: [email protected] 👍 Support If you find this tutorial useful, please Like, Share, and Subscribe to support more content on: ⚡ VASP | DFT | Electrocatalysis | Photocatalysis | Energy Materials | Computational Chemistry ⚡ Final Message This universal Gibbs free energy framework serves as a foundation for understanding catalytic reactions at the atomic scale using first-principles methods. ================================================= If you are interested in content on DFT simulations, molecular electronics, DNA and amino acid sequencing, catalysis, energy harvesting, and next-generation battery technologies, then you are at right place. #MaterialsScience #DFT #Nanotechnology #MolecularElectronics #BioNanotechnology #DNANanotech #EnergyResearch #GreenHydrogen #Catalysis #Batteries #EnergyHarvesting 🌍 In this Channel you will find: -Density Functional Theory (DFT) & Atomistic Simulations -Computational approaches for Materials Discovery -Hydrogen Production & Electrochemical Catalysis (HER, ORR, OER) Nanogenerators and Energy Harvesting Devices Rechargeable Batteries (Li, Na, Mg, Metal–Air) -Molecular Electronics & Bio-Nano Interfaces -DNA and Amino Acid Sequencing with Computational Tools 🔗 Connect With Me ✉️ [email protected] 📖 Google Scholar: https://scholar.google.com/citations?... 📘 ResearchGate: https://www.researchgate.net/profile/... 💼 LinkedIn:   / deobrat-singh-b19976186   📘 Facebook:   / deobratqmatx   🌐 Personal Website/Portfolio: https://www.kth.se/profile/deosing