A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene-Reference-Cited by-同舟云学术

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A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene

Published:2020-11 Issue: Volume:1190 Page:113003
ISSN:2210-271X
Container-title:Computational and Theoretical Chemistry
language:en
Short-container-title:Computational and Theoretical Chemistry

Author:

Wang Na,Yang Shulin,Lan Zhigao,Xu Huoxi,Wang Zhao,Hu Yongming,Gu Haoshuang

Funder

National Natural Science Foundation of China

Science and Technology Research Project for Young Professionals of Education Department of Hubei Province

ChuTian Scholars Program of Hubei Province

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference60 articles.

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2. Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations;Boukhvalov;Phys. Rev. B,2008

3. 2D nanomaterials: graphene and transition metal dichalcogenides;Zhang;Chem. Soc. Rev.,2018

4. A first-principles study on the interaction of biogas with noble metal (Rh, Pt, Pd) decorated nitrogen doped graphene as a gas sensor: A DFT study;Zhao;Appl. Surf. Sci.,2018

5. Electric field effect in atomically thin carbon films;Novoselov;Science,2004

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