Strain-tunable CO2 storage by black phosphorene and α-PC from combined first principles and molecular dynamics studies

Author:

Song Xiaohan1234,Liu Yang1234,Yang Yanmei56789ORCID,Li Weifeng1234ORCID,Zhao Mingwen1234ORCID

Affiliation:

1. School of Physics and State Key Laboratory of Crystal Materials

2. Shandong University

3. Jinan

4. China

5. College of Chemistry

6. Chemical Engineering and Materials Science

7. Collaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of Shandong

8. Key Laboratory of Molecular and Nano Probes

9. Ministry of Education

Abstract

2D layered materials with puckered structure are promising mediums for gas storage because of their strain-tunable large surface areas and structural stability. The gas adsorption and desorption can be well controlled with strain.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province

Fundamental Research Fund of Shandong University

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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