Computer Modeling Module: Chemical Reaction Simulation using SIESTA

By Lan Li

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Abstract

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.

Learning outcomes:

Get familiar with SIESTA tool and activation energy calculation for chemical reaction.

Activities:

Chemical reaction between H2 and O2 forms H2O.

Estimate:

• Energy cost to break a H-H bond – Contribution to activation energy

• Binding energy for HO-H bond

Cite this work

Researchers should cite this work as follows:

  • Lan Li (2017), "Computer Modeling Module: Chemical Reaction Simulation using SIESTA," https://nanohub.org/resources/27120.

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