Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO2

被引：4

作者：

Ramirez-de-Arellano, J. M. ^{[1
]}

Jimenez G., A. Fransuani ^{[2
]}

Magana, L. F. ^{[2
]}

机构：

[1] Escuela Ingn & Ciencias, Tecnol Monterrey, Av Eugenio Garza Sada 2501, Monterrey 64849, Mexico

[2] Univ Nacl Autonoma Mexico, Inst Fis, Apartado Postal 20-364, Mexico City 04510, DF, Mexico

来源：

CRYSTALS | 2021年 / 11卷 / 06期

关键词：

CO2; absorption; ab-initio; DFT calculations; hBN surface;

D O I：

10.3390/cryst11060662

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO2 molecule. We allowed the Ti and Pt atoms to interact separately, with either a B-vacancy or an N-vacancy. Both Ti and Pt ended chemisorbed on the surface. The system hBN + Ti always chemisorbed the CO2 molecule. This chemisorption happens in two possible ways. One is without dissociation, and in the other, the molecule breaks in CO and O. However, in the case of the Pt atom as dopant, the resulting system repels the CO2 molecule.

引用

页数：13

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