Computer Modeling Module: Chemical Reaction Simulation using SIESTA
This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included.
Get familiar with SIESTA tool and activation energy calculation for chemical reaction.
Chemical reaction between H2 and O2 forms H2O.
• Energy cost to break a H-H bond – Contribution to activation…