I have performed DFT simulation to get an amount and direction of charge transfer between Platinum (Pt) nano particles and Reduced Graphene oxide (RGO) surface. I got the charge transfer value using Bader charge analysis. The result shows a charge transfer from Pt atom to RGO sheet which is in compliance with the result reported earlier in literature ().
My question: Is this charge transfer same as electron transfer both in magnitude and direction???
If it is so then a confusion arises in my mind. Since, RGO is intrinsically a p-type material with work function of around 4.2 eV and Platinum has work function of around 6.35 eV, the electron transfer is expected to be from RGO sheet to Platinum to reach an equilibrium state.
Could anyone please help me to clear my confusion.
I am looking forward to get your positive reply.
Thanks.
Bibhas
Hi Bibhas,
This is the same as Pt nanoparticles on graphene. The workfunction of graphene is 4.5-4.8 eV.
As you can see in this work[1]
https://www.southampton.ac.uk/assets/centresresearch/documents/compchem/paper76.pdf
the magnitude of the Pt-to-graphene electron transfer depends on the size of the supported nanoparticles.
In the Pt(111)/graphene system, it is the graphene-to-Pt charge transfer, see [2] https://arxiv.org/pdf/0802.2267.pdf
I believe that, when a metal nanoparticle is small enough, its workfunction becomes less well defined. I would check the electrostatic potential on each facet of the nanoparticle to determine its "local workfunction". The d-band analysis in Ref [1] also helps.
Regards,
Manh
Thank you sir for providing me your valuable answer.
Is it possible to calculate the local workfunction of my system considered using DFT method (Quantum Espresso) ????
Thank you once again sir.
With regards,
Bibhas
I am not sure if QE can directly give you the "local workfunction". QE can print out an electrostatic potential file VH(x,y,z). You may write a grogram to determine the plane-averaged electrostatic potential along the normal of each facet of the nanoparticle.
Regards,
Manh
Thank you very much sir. I will try to compute the same following your suggestion.
With regards,
Bibhas
- Badges
- Science topic
- Similar topics
- Chemistry
- Nanotechnology
- Nano