Gas sensing using VASP software (computational physics)

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In summary, gas sensing using VASP (Vienna Ab-initio Simulation Package) software involves computational modeling to study the interactions between gas molecules and sensor materials at the atomic level. VASP employs density functional theory (DFT) to calculate electronic properties, adsorption energies, and reaction pathways, enabling the design and optimization of gas sensors. By simulating various gas-sensor material combinations, researchers can predict sensing performance and enhance the sensitivity and selectivity of gas detection technologies.
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ramana3797
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I'm new to VASP and don't know the steps to follow for how to determine the gas sensing properties of a material.
Hello and thank you in advance for your help. I am new to VASP and computational physics and don't know what steps to follow to determine if a material has gas sensing properties and how to determine them. Could you please tell me what calculations to run, their steps and order in which I have to run the calculations? It would be helpful if you could recommend some tutorial or reference material that I can built upon.
 
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