Format

Send to

Choose Destination
Materials (Basel). 2019 Feb 21;12(4). pii: E649. doi: 10.3390/ma12040649.

First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene.

Author information

1
School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China. fanzhou505@163.com.
2
School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China. hu_min_min@163.com.
3
State Key Laboratory of Oil and Gas Reservoir Geology and Development Engineering, Southwest Petroleum University, Chengdu 610500, China. liujianyi163@163.com.
4
School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China. winfreed@163.com.
5
School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China. 18782323983@163.com.
6
School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China. kt_panda@163.com.

Abstract

To enhance the wettability between Ag atoms and graphene of graphene-reinforced silver-based composite filler, the adsorption behavior of Ag atoms on graphene was studied by first-principles calculation. This was based on band structure analysis, both p-type doping and n-type doping form, of the vacancy-defected and Ce-doped graphene. It was verified by the subsequent investigation on the density of states. According to the charge transfer calculation, p-type doping can promote the electron transport ability between Ag atoms and graphene. The adsorption energy and population analysis show that both defect and Ce doping can improve the wettability and stability of the Ag-graphene system. Seen from these theoretical calculations, this study provides useful guidance for the preparation of Ag-graphene composite fillers.

KEYWORDS:

Ag adsorption; Ag-graphene composite filler; defect and Ce doping; first-principles calculation; graphene; wettability

Supplemental Content

Full text links

Icon for Multidisciplinary Digital Publishing Institute (MDPI) Icon for PubMed Central
Loading ...
Support Center