First principle modeling of oxygen-doped monolayer graphitic carbon nitride
作者： Jie Cui , Shuhua Liang , Xianhui Wang , Jianmin Zhang
DOI: 10.1016/J.MATCHEMPHYS.2015.05.036
关键词: Fermi level 、 HOMO/LUMO 、 Computational chemistry 、 Electron mobility 、 Chemistry 、 Delocalized electron 、 Monolayer 、 Chemical physics 、 Graphitic carbon nitride 、 Valence (chemistry) 、 Doping
摘要: … In the present work, the electronic and geometric structures of monolayer gC 3 N 4 and oxygen doped monolayer gC 3 N 4 were studied. The formation energy for all possible …
elsevier.com
sci-hub.se 参考文章(26)
Xiaosong Zhou, Zhihui Luo, Pingfang Tao, Bei Jin, Zhijun Wu, Yingshang Huang, Facile preparation and enhanced photocatalytic H2-production activity of Cu(OH)2 nanospheres modified porous g-C3N4 Materials Chemistry and Physics. ,vol. 143, pp. 1462- 1468 ,(2014) , 10.1016/J.MATCHEMPHYS.2013.11.066
Gang Liu, Ping Niu, Chenghua Sun, Sean C. Smith, Zhigang Chen, Gao Qing (Max) Lu, Hui-Ming Cheng, Unique Electronic Structure Induced High Photoreactivity of Sulfur-Doped Graphitic C3N4 Journal of the American Chemical Society. ,vol. 132, pp. 11642- 11648 ,(2010) , 10.1021/JA103798K
Sergey Stolbov, Sebastian Zuluaga, Sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride photocatalyst: insights from first principles. Journal of Physics: Condensed Matter. ,vol. 25, pp. 085507- ,(2013) , 10.1088/0953-8984/25/8/085507
Ping Niu, Lili Zhang, Gang Liu, Hui-Ming Cheng, Graphene-Like Carbon Nitride Nanosheets for Improved Photocatalytic Activities Advanced Functional Materials. ,vol. 22, pp. 4763- 4770 ,(2012) , 10.1002/ADFM.201200922
Shifu Chen, Yingfei Hu, Xiaoliang Jiang, Sugang Meng, Xianliang Fu, Fabrication and characterization of novel Z-scheme photocatalyst WO3/g-C3N4 with high efficient visible light photocatalytic activity Materials Chemistry and Physics. ,vol. 149, pp. 512- 521 ,(2015) , 10.1016/J.MATCHEMPHYS.2014.11.001
G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computational Materials Science. ,vol. 6, pp. 15- 50 ,(1996) , 10.1016/0927-0256(96)00008-0
Xinguo Ma, Yanhui Lv, Jing Xu, Yanfang Liu, Ruiqin Zhang, Yongfa Zhu, A Strategy of Enhancing the Photoactivity of g-C3N4 via Doping of Nonmetal Elements: A First-Principles Study The Journal of Physical Chemistry C. ,vol. 116, pp. 23485- 23493 ,(2012) , 10.1021/JP308334X
Genfeng Jiang, Chun-Hui Zhou, Xi Xia, Fangqin Yang, Dongshen Tong, Weihua Yu, Shaomin Liu, Controllable preparation of graphitic carbon nitride nanosheets via confined interlayer nanospace of layered clays Materials Letters. ,vol. 64, pp. 2718- 2721 ,(2010) , 10.1016/J.MATLET.2010.09.004
Qiuyan Lin, Li Li, Shijing Liang, Minghua Liu, Jinhong Bi, Ling Wu, Efficient synthesis of monolayer carbon nitride 2D nanosheet with tunable concentration and enhanced visible-light photocatalytic activities Applied Catalysis B-environmental. ,vol. 163, pp. 135- 142 ,(2015) , 10.1016/J.APCATB.2014.07.053
Edwin Kroke, Marcus Schwarz, Novel group 14 nitrides Coordination Chemistry Reviews. ,vol. 248, pp. 493- 532 ,(2004) , 10.1016/J.CCR.2004.02.001