Kartavya Bhola

3 Questions 5 Answers 0 Followers

Questions related from Kartavya Bhola

Can we use vDW corrections with DFT(PBE) for transition metal oxide catalytic surface reaction systems?

I want to know why the vdw corrections can not be applied to Transition metal oxide systems.

07 August 2017 9,532 2 View

How to calculate the ratio/percentage of Exposed Surfaces on a catalyst? Do TEM/HRTEM tell us anything about it ?

I am doing my experiments with a lab synthesized CuO sample. Through XRD and SEM I have verified that it is CuO because it has all the peaks for (111, -111, 200, 110 etc) I want to know what are...

16 December 2016 5,424 3 View

Convergence not achieved for adsorbed H atom on Catalyst surface VASP?

Trying to optimize a single H atom on Lattice O on CuO(111) surface, but the convergence is not happening. Running for infinite time, the vasp.out file shows no convergence. INCARISTART = 0ICHARG...

13 September 2016 508 3 View