Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO<sub>2</sub>

Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO<sub>2</sub>

We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO<sub>2</sub>. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO<sub>...

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Bibliographic Details
Main Authors: J. M. Ramirez-de-Arellano, A. Fransuani Jiménez G., L. F. Magaña
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Crystals
Subjects:
CO<sub>2</sub> absorption
ab-initio
DFT calculations
hBN surface
Online Access:https://www.mdpi.com/2073-4352/11/6/662

Internet

https://www.mdpi.com/2073-4352/11/6/662

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