Nitrogen-based gas molecule adsorption of monolayer phosphorene under metal functionalization

被引：34
作者：
Lei, Shuangying [1 ]
Gao, Ran [1 ]
Sun, Xiaolong [1 ]
Guo, Sijia [1 ]
Yu, Hong [1 ]
Wan, Neng [1 ]
Xu, Feng [1 ]
Chen, Jie [1 ]
机构：
[1] Southeast Univ, Key Lab Microelectro Mech Syst, Minist Educ, Nanjing 210096, Jiangsu, Peoples R China
来源：
SCIENTIFIC REPORTS | 2019年 / 9卷 / 1期
基金：
中国国家自然科学基金;
关键词：
TOTAL-ENERGY CALCULATIONS; BLACK PHOSPHORUS; LITHIUM-ION; PRISTINE; SENSORS; GRAPHENE; NO2; CO;
D O I：
10.1038/s41598-019-48953-0
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Using the first-principles calculation based on density functional theory (DFT), the adsorption properties of nitrogen-based gases molecules (NH3, NO, NO2) on various metal (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) decorated phosphorene systems have been studied systematically. The results show that all metal decorations can improve the adsorption strength of phosphorene to nitrogen-based gases molecules except for Tl decoration. Especially, the adsorption energy of NH3 molecule on Ni decorated phosphorene is 1.305 eV, and the adsorption energies of NO and NO2 on La decorated phosphorene can be up to 2.475 and 3.734 eV, respectively. In addition, after NO and NO2 adsorptions, the electronic and magnetic properties of some metal decorated phosphorenes change, indicating that the metal decorated phosphorenes have great potential in NO and NO2 detection.
引用
收藏
页数：13
相关论文
共 43 条
  • [1] Black Phosphorus Gas Sensors
    Abbas, Ahmad N.
    Liu, Bilu
    Chen, Liang
    Ma, Yuqiang
    Cong, Sen
    Aroonyadet, Noppadol
    Koepf, Marianne
    Nilges, Tom
    Zhou, Chongwu
    [J]. ACS NANO, 2015, 9 (05) : 5618 - 5624
  • [2] In silico insight into ammonia adsorption on pristine and X-doped phosphorene (X = B, C, N, O, Si, and Ni)
    Arabieh, Masoud
    Azar, Yavar Taghipour
    [J]. APPLIED SURFACE SCIENCE, 2017, 396 : 1411 - 1419
  • [3] Gas Sensors Based on One Dimensional Nanostructured Metal-Oxides: A Review
    Arafat, M. M.
    Dinan, B.
    Akbar, Sheikh A.
    Haseeb, A. S. M. A.
    [J]. SENSORS, 2012, 12 (06): : 7207 - 7258
  • [4] Energetics, Charge Transfer, and Magnetism of Small Molecules Physisorbed on Phosphorene
    Cai, Yongqing
    Ke, Qingqing
    Zhang, Gang
    Zhang, Yong-Wei
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (06) : 3102 - 3110
  • [5] Capone S, 2003, J OPTOELECTRON ADV M, V5, P1335
  • [6] Ultrahigh sensitivity and layer-dependent sensing performance of phosphorene-based gas sensors
    Cui, Shumao
    Pu, Haihui
    Wells, Spencer A.
    Wen, Zhenhai
    Mao, Shun
    Chang, Jingbo
    Hersam, Mark C.
    Chen, Junhong
    [J]. NATURE COMMUNICATIONS, 2015, 6
  • [7] Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study
    Dai, Jiayu
    Yuan, Jianmin
    Giannozzi, Paolo
    [J]. APPLIED PHYSICS LETTERS, 2009, 95 (23)
  • [8] A thin-film SnO2 sensor system for simultaneous detection of CO and NO2 with neural signal evaluation
    Endres, HE
    Gottler, W
    Hartinger, R
    Drost, S
    Hellmich, W
    Muller, G
    BoschvonBraunmuhl, C
    Krenkow, A
    Perego, C
    Sberveglieri, G
    [J]. SENSORS AND ACTUATORS B-CHEMICAL, 1996, 36 (1-3) : 353 - 357
  • [9] The rise of graphene
    Geim, A. K.
    Novoselov, K. S.
    [J]. NATURE MATERIALS, 2007, 6 (03) : 183 - 191
  • [10] The Adverse Effects of Air Pollution on the Nervous System
    Genc, Sermin
    Zadeoglulari, Zeynep
    Fuss, Stefan H.
    Genc, Kursad
    [J]. JOURNAL OF TOXICOLOGY, 2012, 2012
12345