Arslan Ullah

8 Questions 11 Answers 0 Followers

Questions related from Arslan Ullah

How the creation of a hole in the VB of a water dipped semiconductor, help to dissociate the water ?

I want to know the simple exact and easy to understand scientific logic of the phenomenon involved for the water dissociation in the photo catalytic cell. Regards

01 January 2019 4,135 5 View

How Adosrttion energy of electrolyte on counter electrode surface determines its catalytic activity ?

I am modeling counter electrode material for Dye sensitized solar cell. And I just came to know from literature that adsorption energy determine the catalytic activity of the electrode material...

10 October 2018 4,374 3 View

In Dye Sensitized solar cell, Tri Iodide ion is reduced at counter Electrode (-ve) charge , how a -ve ion could adsorb at Cathode ?

I am working on dye sensitized solar cell using computational techniques ,while we are calculating the adsorption energy of Triiodide on counter electrode I am thinking about how a negatively...

10 October 2018 1,125 5 View

What are the major characteristics of a material that determine its use as Cathode material of Li ion battery ?

we are trying to use different new families of material for Li ion battery cathode, I want to know the clear differences that determine a material to be used as cathode or anode for Li ion battery...

09 September 2018 9,487 7 View

Can anyone please tell me the way how to measure the electrochemcal activity of a material using first principle method ?

I want to measure the Electrochemical activity for counter electrode in DSSC.

03 March 2018 8,963 3 View

How to build the potential force field parameters for Rare Earth, how to build a file for Molecular Dynamics run on ReaxFF ?

Hello Every one I am using ReaxFF to run the molecular dynamics simulation for different systems of interest. But I am facing problem to find the empirical force field parameters for Olivine...

12 December 2017 3,443 2 View

I am facing problem while performing the MD for Olivine phosphate can any one suggest ForceField ?

I want to do the Molecular Dynamics Calculation for Olivine Phosphates, I am facing the problem while choosing the force field for my material, as I am having a few built in force field in my...

01 January 1970 2,179 0 View

Can anyone help me out to find the .cif file of graphene nano tube ?

I Want to simulate the nano tube by coordinates but it seems hard , can any one help me out in this.

01 January 1970 10,039 3 View