Program

O.20 -- Oral, NCTP-42

Date: Wednesday, 2 August 2017

Time: 14h20 - 14h40

Double Carbon-Doped Boron-Nitride Quantum Dots as Efficient Bifunctional Metal-Free Catalysts for Oxygen Reduction Reaction and Hydrogen Evolution Reaction: a Theoretical Study

NGUYEN THI BICH DUYEN*, TRAN NGUYEN LAN

Ho Chi Minh City Institute of Physics, VAST, Ho Chi Minh City, Vietnam

Fuel cells have attracted significant attention due to their high efficiency and low pollution. While platinum has been shown to be an effective material for catalyzing the oxygen reduction and hydrogen evolution reaction (ORR and HER) in fuel cells, its scarcity and cost has rendered it impractical for large-scale applications. Therefore, many alternative catalytic materials are being actively researched such as transition metal compounds, metal-free catalyst… Among of them, metal-free ORR/HER bifunctional catalyst have been also extensively considered in recent years. However, to the best of my knowledge, no metal-free ORR/HER or ORR/OER (oxygen evolution reaction) bifunctional catalyst using Boron-Nitride (BN) materials has been reported. In this study, using density functional theory, it is the first time to show that double C-doped Boron-Nitride quantum dots (BNQDs) can be used as ORR/HER bifunctional catalyst. Hereafter, we consider the cases of two C atoms substituting different positions such as two N and B atioms namely 2CN-BNQDs and 2CB-BNQDs, respectively. Firstly, we found that both of them can happen via two main pathways: dissociative and associative pathway in ORR. Obviously, the former one is more energetically favorable than the later one, which can be attributed to double active sites in double C-doped BNQDs.

Presenter: Nguyen Thi Bich Duyen