Issue 39, 2020, Issue in Progress

Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study

Abstract

Zeolitic imidazolate frameworks (ZIFs) are designed with metals as center atoms, connected by imidazole-like linkers. The created structures have been employed considerably in the field of advanced energy materials, including catalysis/electrocatalysis and energy storage and harvesting applications. In the present study, the bandgaps of pristine and doped ZIF-8 (using noble and transition metal dopants such as Pd, Pt, Ni, Mn, Co, Cu, Fe, and Ti) are determined. This can result in a promising approach to enhance the corresponding electronic properties while applying noble metal-free dopants. To determine the bandgap values, a quantum mechanical modeling based on density functional theory (DFT) was applied. Then, due to the time-consuming and complicated nature of this approach, the obtained results from the DFT study were then employed to develop the support vector machine (SVM) model to estimate the bandgap of the resulting nanostructure. The outcomes of the proposed model showed its high accuracy, with R2 of 0.98 and root mean squared error (RMSE) of 0.04. The developed model could have great value in designing various ZIF-8-based nanostructures, particularly when applied in electro/catalytic reactions, e.g., electrocatalytic hydrogen evolution reaction or catalytic hydrogenation reaction, through a simple approach.

Graphical abstract: Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study

Supplementary files

Article information

Article type
Paper
Submitted
31 Mar 2020
Accepted
24 May 2020
First published
16 Jun 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 22929-22938

Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study

A. Baghban, S. Habibzadeh and F. Zokaee Ashtiani, RSC Adv., 2020, 10, 22929 DOI: 10.1039/D0RA02943B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements