Kartavya Bhola

4 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 9,583 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 5,448 3 View

The heat of adsorption reported from chemisorption experiments is Gibbs free energy or Enthalpy of adsorption ?

The chemisorption experiments e.g. H2 chemisorption experiments, they provide heat of adsorption. this heat of adsorption obtationed from the experiment is gibbs free energy or enthalphy of...

20 November 2016 1,178 2 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 535 3 View