A First-principles Study on the Gas Sensitivity of Metal-loaded Graphene with an Atomic Vacancy to O2

被引：0
作者：
Wei He-Zhuan [1 ]
Wang Xiao-Xia [1 ]
Li Lei [1 ]
Gong Zhi-Hua [1 ]
Zhang Yong-Fan [2 ]
Jia Gui-Xiao [1 ]
机构：
[1] Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Mongolia, Peoples R China
[2] Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2019年 / 38卷 / 02期
基金：
中国国家自然科学基金;
关键词：
graphene; vacancy; metal loading; electronic structure; gas sensitivity; AL-DOPED GRAPHENE; MAGNETIC-PROPERTIES; DECORATED GRAPHENE; ADSORPTION; CO; DFT; NANOSTRUCTURE; CLUSTERS; ADATOMS; SURFACE;
D O I：
10.14102/j.cnki.0254-5861.2011-2061
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
In this work, adsorption energies, geometrical and electronic structures for adsorption systems of O-2 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 O-2 and the graphene surface change from physical to chemical adsorptions, band gaps of M-Gra systems after the O-2 adsorption change, and the Ni-loaded Gra has the highest sensitivity to O-2. For O-2-M-D-Gra systems, interactions between O-2 and the M-D-Gra surfaces are chemical, similar to the O-2-M-Gra systems, and loaded Pt and Al have the strongest effect on the sensitivity of D-Gra to O-2 . The M loads at the perfect Gra and D-Gra surfaces make the interactions between O-2 and the surfaces have obvious charge transfer. This work would provide a valuable guidance on the gas sensitivity study of graphene to O-2.
引用
收藏
页码：187 / 194
页数：8
相关论文
共 40 条
[31]   First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations [J].
Rad, Ali Shokuhi .
APPLIED SURFACE SCIENCE, 2015, 357 :1217-1224
[32]   Detection of individual gas molecules adsorbed on graphene [J].
Schedin, F. ;
Geim, A. K. ;
Morozov, S. V. ;
Hill, E. W. ;
Blake, P. ;
Katsnelson, M. I. ;
Novoselov, K. S. .
NATURE MATERIALS, 2007, 6 (09) :652-655
[33]   Graphene-Based Ultracapacitors [J].
Stoller, Meryl D. ;
Park, Sungjin ;
Zhu, Yanwu ;
An, Jinho ;
Ruoff, Rodney S. .
NANO LETTERS, 2008, 8 (10) :3498-3502
[34]   First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene [J].
Sun, Yuanyuan ;
Chen, Li ;
Zhang, Feiwu ;
Li, Daoyong ;
Pan, Hongzhe ;
Ye, Jun .
SOLID STATE COMMUNICATIONS, 2010, 150 (39-40) :1906-1910
[35]   Theoretical study on the removal of adsorbed sulfur on Pt anchored graphene surfaces [J].
Tang, Yanan ;
Liu, Zhiyong ;
Chen, Weiguang ;
Shen, Zigang ;
Li, Chenggang ;
Dai, Xianqi .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2015, 40 (21) :6942-6949
[36]   Improving the adsorption behavior and reaction activity of Co-anchored graphene surface toward CO and O2 molecules [J].
Tang, Yanan ;
Ma, Dongwei ;
Chen, Weiguang ;
Dai, Xianqi .
SENSORS AND ACTUATORS B-CHEMICAL, 2015, 211 :227-234
[37]   A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets [J].
Wanno, Banchob ;
Tabtimsai, Chanukorn .
SUPERLATTICES AND MICROSTRUCTURES, 2014, 67 :110-117
[38]  
Wehling TO, 2008, NANO LETT, V8, P173, DOI [10.1021/nl072364w, 10.1021/nL072364w]
[39]   Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors [J].
Zhou, Miao ;
Lu, Yun-Hao ;
Cai, Yong-Qing ;
Zhang, Chun ;
Feng, Yuan-Ping .
NANOTECHNOLOGY, 2011, 22 (38)
[40]   First-principle study of the transition-metal adatoms on B-doped vacancy-defected graphene [J].
Zhou, Qingxiao ;
Fu, Zhibing ;
Tang, Yongjian ;
Zhang, Hong ;
Wang, Chaoyang .
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2014, 60 :133-138
1234