Muhammad Usman Rana

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Questions related from Muhammad Usman Rana

Is it Possible that a certain surface of a metal has higher work function as compare to other surfaces but certain elements are adsorbed easily?

I am doing adsorption calculations on different surfaces of a metal using DFT, calculating work functions and adsorption energies. Is it Possible that a certain surface of a metal has higher work...

26 July 2024 2,813 1 View

How to tackle this Error in Material Studio "field with CASTEP scf local potential already exist"?

I am calculating work function through CASTEP material studio, when i click on the import button to import potential file. This error appears. "field with CASTEP scf local potential already exist".

23 January 2024 7,632 5 View

How to calculate the adsorption of atom or molecule on the metal surface using material studio??

Hello researchers, I am trying to calculate the adsorption energy of adsorbent on the adsorbed surface. For example in case of Aluminum alloy, how can we calculate the adsorption energy of H+ on...

09 November 2023 9,532 3 View

Which thermodynamic properties are important to calculate through first principles study to explain corrosion in metal alloys?

Hello Researchers, I am trying to explain corrosion mechanisms in alloys through DFT. i wanna know which fundamental thermodynamic properties i need to calculate to explain corrosion in alloys.

26 October 2023 5,854 6 View

What is the Raman peak at 800 cm-1?

I took RAMAN spectrum of Sulfur and carbon composite for lithium sulfur batteries. Carbon is loaded with sulfur. i searched literature but i could not find data about Raman peak at 800.

04 June 2019 7,526 3 View