Long range corrected-wPBE based analysis of the H2O adsorption on magnetic BC3 nanosheets-Reference-Cited by-同舟云学术

Long range corrected-wPBE based analysis of the H2O adsorption on magnetic BC3 nanosheets

Published:2016 Issue:24 Volume:6 Page:20409-20421
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Chigo-Anota E.¹²³⁴⁵,Alejandro M. Acosta⁶⁷⁸⁵,Hernández A. Bautista¹⁹⁴⁵,Torres J. J. Soancatl⁶⁷⁸⁵,Castro M.¹⁰¹¹¹²⁵

Affiliation:

1. Benemérita Universidad Autónoma de Puebla

2. Facultad de Ingeniería Química

3. Ciudad Universitaria

4. Puebla

5. Mexico

6. Universidad Juárez Autónoma de Tabasco

7. División Académica de Ciencias Básicas

8. Cunduacán

9. Facultad de Ingeniería

10. Universidad Nacional Autónoma de México-Departamento de Física y Química Teórica

11. DEPg-Facultad de Química

12. Mexico D.F.

Abstract

Density functional theory based methods were used for the analysis of the interaction between BC₃ (a graphene nanosheet doped with boron), pristine and with point defects (vacancies of carbon – V_C and boron – V_B), and the H₂O molecule.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C5RA27231A

Reference40 articles.

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5. Electronic structures and work functions of BC3 nanotubes: A first-principle study

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