Prediction of a Stable Organic Metal-Free Porous Material as a Catalyst for Water-Splitting

Hengshuai Li,Qinglin Wang,Haiquan Hu,Chunjiang Bao,Konggang Qu,Hanwen Yu,Ming Chen,Cailong Liu,Feng Guo,Chenglin Bai,Zhenbao Feng

doi:10.3390/catal10080836

Hengshuai Li, Qinglin Wang + Show 9 more

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https://doi.org/10.3390/catal10080836

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Abstract

It is of practical significance to find organic metal-free catalyst materials. We propose a new graphene-like carbon nitride structure, which was able to meet these requirements well. Its primitive cell consists of eight carbon atoms and six nitrogen atoms. Hence, we called this structure g–C8N6. The stability of the structure was verified by phonon spectroscopy and molecular dynamics simulations. Then its electronic structure was calculated, and its band edge position was compared with the redox potential of water. We analyzed its optical properties and electron–hole recombination rate. After the above analysis, it is predicted that it is a suitable photocatalyst material. To improve its photocatalytic performance, two methods were proposed: applied tensile force and multilayer stacking. Our research is instructive for the photocatalytic application of this kind of materials.

Highlights

IntroductionScientists have put much effort into solving these two problems
Two problems have plagued people for a long time—the energy crisis and environmental pollution.Scientists have put much effort into solving these two problems
We propose a graphene-like carbon nitride structure with a primitive cell that consists of eight carbon atoms and six nitrogen atoms

Summary

Introduction

Scientists have put much effort into solving these two problems. The development of hydrogen energy is promising [1]. If we can obtain much hydrogen, we can solve these two problems effectively. Water-splitting to produce hydrogen using a photocatalyst is a feasible method [2]. In 1972, Honda and Fujishima first produced H2 by photochemical water-splitting using TiO2 [3]. [4,5,6,7,8,9,10,11,12], which belong to inorganic materials. Inorganic photocatalysts materials have some drawbacks, for example limited concentration of active sites and heavy metal toxicity [13,14,15]

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