Exploring novel dopants in graphene: Unique properties, group trends, and new insights from DFT for electrocatalytic applications

Creator

J. D. Ocon, University of the Philippines Diliman
A. C. F. Serraon, University of the Philippines Diliman
W. J. Futalan, University of the Philippines Diliman
R. M. Geronia, University of the Philippines Diliman
A. A. B. Padama, University of the Philippines Los Banos

Issue Date

2017

Abstract

This exploration on various new dopants for graphene and graphitic carbon nitride through ab-initio density functional theory (DFT) calculations was able to predict feasible structural configurations for these doped systems. Emergent electronic and magnetic properties have been predicted for these new classes of carbon-based two dimensional nanomaterials. In particular, alkaline-earth doped graphenes and halogen doped graphenes were qualitatively found to have potential as catalysts for the oxygen reduction reaction (ORR) due to their favorable electronic and magnetic properties as indicated by previous studies.

Source or Periodical Title

ECS Transactions

ISSN

1938-6737

Volume

77

Issue

11

Page

1383-1391

Document Type

Article

Language

English

Recommended Citation

Ocon, J.D., Serraon, A.C.F., Futalan, W.J., Geronia, R.M., Padama, A.A.B. (2017). Exploring Novel Dopants in Graphene: Unique Properties, Group Trends, and New Insights from DFT for Electrocatalytic Applications. ECS Transactions, 77 (11), 1383-1391. DOI: 10.1149/07711.1383ecst.

Identifier

DOI: 10.1149/07711.1383ecst.

Digital Copy

yes