Lord Ugwu

4 Questions 5 Answers 0 Followers

Questions related from Lord Ugwu

How to calculate the D-band center?

Hello everyone, Please I will like to get your ideas on how to calculate the d-band center of a bimetallic crystal. My intention is to eventually see how the d-band center affects the performance...

22 April 2021 7,201 2 View

VC Relax calculation for Doped Bismuth in Quantum Espresso?

I am unable to achieve convergence in my VC Relax calculation for a doped Bismuth structure using Quantum Espresso. When I ran the calculation for only Bismuth it converged but after I doped it...

06 April 2021 5,539 5 View

NEB for Heterogenous catalytic reaction in Quantum Espresso?

I intend to calculate the transition state energies for methane pyrolysis reaction over a transition metal (catalyst) using Quantum Espresso for the DFT calculations. I am looking for any...

06 April 2021 602 1 View

How can i calculate TOF from DFT calculations?

I am looking to use density functional theory (DFT) to calculate catalytic descriptors for methanation reaction. For this, I am using the Qunatum Expresso code. Does anyone have an ideas how I can...

19 August 2020 8,621 6 View