A First-principles Study on the Gas Sensitivity of Metal-loaded Graphene with an Atomic Vacancy to O2
卫河转;王晓霞;李磊;龚志华;章永凡;贾桂霄
a (School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia 014010, China)
b (Department of Chemistry, Fuzhou University, Fuzhou 350108, China)
A First-principles Study on the Gas Sensitivity of Metal-loaded Graphene with an Atomic Vacancy to O2
a (School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia 014010, China)
b (Department of Chemistry, Fuzhou University, Fuzhou 350108, China)
In this work, adsorption energies, geometrical and electronic structures for adsorption systems of O2 at metal-loaded graphene (M-Gra) and metal-loaded defective graphene (M-D-Gra) (M = Ni, Pd, Pt and Al) surfaces are studied using a GGA-PW91 method. Calculated results show that loaded M make the interaction between O2 and the graphene surface change from physical to chemical adsorptions, band gaps of M-Gra systems after the O2 adsorption change, and the Ni-loaded Gra has the highest sensitivity to O2. For O2-M-D-Gra systems, interactions between O2 and the M-D-Gra surfaces are chemical, similar to the O2-M-Gra systems, and loaded Pt and Al have the strongest effect on the sensitivity of D-Gra to O2. The M loads at the perfect Gra and D-Gra surfaces make the interactions between O2 and the surfaces have obvious charge transfer. This work would provide a valuable guidance on the gas sensitivity study of graphene to O2.
In this work, adsorption energies, geometrical and electronic structures for adsorption systems of O2 at metal-loaded graphene (M-Gra) and metal-loaded defective graphene (M-D-Gra) (M = Ni, Pd, Pt and Al) surfaces are studied using a GGA-PW91 method. Calculated results show that loaded M make the interaction between O2 and the graphene surface change from physical to chemical adsorptions, band gaps of M-Gra systems after the O2 adsorption change, and the Ni-loaded Gra has the highest sensitivity to O2. For O2-M-D-Gra systems, interactions between O2 and the M-D-Gra surfaces are chemical, similar to the O2-M-Gra systems, and loaded Pt and Al have the strongest effect on the sensitivity of D-Gra to O2. The M loads at the perfect Gra and D-Gra surfaces make the interactions between O2 and the surfaces have obvious charge transfer. This work would provide a valuable guidance on the gas sensitivity study of graphene to O2.
卫河转;王晓霞;李磊;龚志华;章永凡;贾桂霄. A First-principles Study on the Gas Sensitivity of Metal-loaded Graphene with an Atomic Vacancy to O2[J]. 结构化学, 2019, 38(2): 187-194.
WEI He-Zhuan;WANG Xiao-Xia;LI Lei;GONG Zhi-Hua;ZHANG Yong-Fan;JIA Gui-Xiao. A First-principles Study on the Gas Sensitivity of Metal-loaded Graphene with an Atomic Vacancy to O2. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 38(2): 187-194.
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2019, Vol. 38 
