Density functional analysis of gaseous molecules adsorbed on metal ion/defective nano-sheet graphene

作者：Deng Jin Pei; Chuang Wen Hua; Tai Chin Kuen; Kao Hsien Chang; Pan Jiunn Hung; Wang Bo Cheng^*

来源：Chemical Physics Letters, 2016, 664: 70-72.

DOI：10.1016/j.cplett.2016.10.022

• Defective graphene
• Gas adsorption
• Metal complexes

Density functional theory was applied to calculate the adsorption property of metal/hexa-vacancy defective graphene (denoted as HDG-M, M: Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) with O- and N-dopants. We investigate the adsorption properties of these complexes between gaseous molecules and HDG-M. Our results show that HDG-Cu has a high selectivity for O-2, but HDG-Fe has a good ability to capture many gases such as CO, NO and O-2. Our calculations could provide useful information for designing new graphene-based adsorbents to remove undesired gases, which may poison the metal catalysts in reaction processes.

• 出版日期2016-11-1