全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
-  2019 

正交相三氧化钼湿度敏感性能的第一性原理研究 First-Principles Study of the Humidity Sensing Property for Orthorhombic MoO_3

Keywords: 正交相三氧化钼,非化学计量比,湿度敏感,密度泛函理论

Full-Text   Cite this paper   Add to My Lib

Abstract:

正交相三氧化钼(α-MoO_3)表面暴露原子较多,在湿度探测方面具有较大的应用潜力。本文利用Material Studio软件构建带有氧缺陷的非化学计量比α-MoO_3结构模型,利用基于密度泛函理论的第一性原理计算得到端氧缺陷α-MoO_3的形成能最低(约4.41eV)。研究了含有端氧缺陷的非化学计量比α-MoO_3作为基体对不同方向放置H_2O分子的吸附行为,发现H_2O分子沿垂直方向O端或水平方向以H端与基体表面Mo~(5+)作用时吸附较强,从H_2O分子向基体材料释放的电荷分别为0.11e和0.12e,使基体中载流子的密度增大并处于低阻态,进而产生对H_2O分子的敏感性能。该计算结果和文献实验结果一致

References

[1]  GUO J M,WEN R M,LIU Y D,et al.Piezotronic effect enhanced flexible humidity sensing of monolayer MoS2[J].ACS Applied Materials&Interfaces,2018,10(9):8110-8116.DOI:10.1021/acsami.7b17529.
[2]  HANSON E D,LAJAUNIE L,HAO S Q,et al.Systematic study of oxygen vacancy tunable transport properties of few-layer MoO3-xenabled by vapor-based synthesis[J].Advanced Functional Materials,2017,27(17):1605380.DOI:10.1002/adfm.201605380.
[3]  YAN Z F,FAN J Y,ZUO Z J,et al.NH3adsorption on the Lewis and Bronsted acid sites of MoO3(010)surface:A cluster DFT study[J].Applied Surface Science,2014,288(2):690-694.DOI:10.1016/j.apsusc.2013.10.105.
[4]  TIT N,SAID K,MAHMOUD N M,et al.Ab-initio,investigation of adsorption of CO and CO2,molecules on graphene:Role of intrinsic defects on gas sensing[J].Applied Surface Science,2017(394):219-230.DOI:10.1016/j.apsusc.2016.10.052.
[5]  ABBASI A,SARDROODI J J.Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations:Applications to gas sensor devices[J].Applied Surface Science,2018(436):27-41.DOI:10.1016/j.apsusc.2017.12.010.
[6]  薛严冰,唐祯安.温湿度对SnO2基CO气体传感器敏感特性的影响[J].传感技术学报,2011,24(6):793-798.DOI:10.39690.issn.1004-1699.2011.06.003.XUE Y B,TANG Z A.The effect of the temperature and humidity on the sensitivity of SnO2-based CO gas sensors[J].Chinese Journal of Sensors and Actuators,2011,24(6):793-798.DOI:10.39690.issn.1004-1699.2011.06.003(Ch).
[7]  GOMEZ D, MORGAN S P,HAYES-GILL B R,et al.Polymeric optical fibre sensor coated by SiO2nanoparticles for humidity sensing in the skin microenvironment[J].Sensors&Actuators B:Chemical,2018(254):887-895.DOI:10.1016/j.snb.2017.07.191.
[8]  FENG H L,LI C,LI T,et al.Three-dimensional hierarchical SnO2 dodecahedral nanocrystals with enhanced humidity sensing properties[J].Sensors&Actuators B:Chemical,2017(243):704-714.DOI:10.1016/j.snb.2016.12.043.
[9]  PHAM D V,PATIL R A,YANG C C,et al.Impact of the crystal phase and 3d-valence conversion on the capacitive performance of one-dimensional MoO2,MoO3,and Magnéli-phase Mo4O11 nanorod-based pseudocapacitors[J].Nano Energy,2018(47):105-114.DOI:10.1016/j.nanoen.2018.02.044.
[10]  HU X T,CHEN L,CHEN Y W.Universal and versatile MoO3-based hole transport layers for efficient and stable polymer solar cells[J].The Journal of Physical Chemistry C,2014,118(19):9930-9938.DOI:10.1021/jp501995t.
[11]  TAMBOLI P S,PRASAD M B R,KADAM V S,et al.α-MoO3-C composite as counter electrode for quantum dot sensitized solar cells[J].Solar Energy Materials&Solar Cells,2017,161:96-101.DOI:10.1016/j.solmat.2016.11.035.
[12]  BAI S L,ZHAO Y H,SUN J H,et al.Preparation of conducting films based onα-MoO3/PANI hybrids and their sensing properties to triethylamine at room temperature[J].Sensors&Actuators B:Chemical,2017(239):131-138.DOI:10.1016/j.snb.2016.07.174.
[13]  李金涛,吴玉会,刘卓,等.水热合成一维α-MoO3纳米棒及其湿敏性能研究[J].材料导报,2017,31(6):34-37.DOI:10.11896/j.issn.1005-023X.2017.06.008.LI J T,WU Y H,LIU Z,et al.Hydrothermal synthesis of 1-Dα-MoO3 nanorods and their humidity sensing properties[J].Materials review,2017,31(6):34-37.DOI:10.11896/j.issn.1005-023X.2017.06.008(Ch).
[14]  YUAN L H,CHEN Y H,KANG L,et al.Firstprinciples investigation of hydrogen storage capacity of Y-decorated porous grapheme[J].Applied Surface Science,2016(399):463-468.DOI:10.1016/j.apsusc.2016.12.054.
[15]  YANG S L,WANG Z,HU Y M,et al.Defect-original room-temperature hydrogen sensing of MoO3,nanoribbon:Experimental and theoretical studies[J].Sensors&Actuators B:Chemical,2018(260):21-32.DOI:10.1016/j.snb.2017.12.166.
[16]  YANG W H,LU W C,XUE X Y,et al.A theoretical study on CO sensing mechanism of In-doped SnO2(110)surface[J].Computational and Theoretical Chemistry,2015(1069):119-124.DOI:10.1016/j.comptc.2015.07.012.
[17]  CHEN Y,WANG X F,SHI C M,et al.Sensing mechanism of SnO2(110)surface to H2:Density functional theory calculations[J].Sensors and Actuators B:Chemical,2015(220):279-287.DOI:10.1016/j.snb.2015.05.061.
[18]  王明广,王子琦,王柱.甲醛在本征和锰掺杂石墨烯表面的吸附:第一性原理研究[J].武汉大学学报(理学版),2017,63(6):488-492.DOI:1671-8836(2017)06-0488-05.WANG M G,WANG Z Q,WANG Z,et al.Adsorption of formaldehyde on intrinsic and manganese doped graphene:First principle study[J].Journal of Wuhan University(Natural Science Edition),2017,63(6):488-492. DOI:1671-8836(2017)06-0488-05(Ch).
[19]  QIN H Y,CAO Y L,XIE J,et al.Solid-state chemical synthesis and xylene-sensing properties ofα-MoO3arrays assembled by nanoplates[J].Sensors&Actuators B:Chemical,2017(242):769-776.DOI:10.1016/j.snb.2016.11.081.
[20]  XIE Z,JIN X J,CHEN G,et al.Integrated smart electrochromic windows for energy saving and storage applications[J].Chemical Communications,2014,50(5):608-610.DOI:10.1039/c3cc47950a.
[21]  CHEN L,COOPER A C,PEZ G P,et al.On the mechanisms of hydrogen spillover in MoO3[J].The Journal of Physical Chemistry C,2008,112(6):1755-1758.DOI:10.1021/jp7119137.
[22]  XU H,FAN W,ROSA A L,et al.Hydrogen and oxygen adsorption on ZnO nanowires:A first-principles study[J].Physical Review B,2009,79(7):073402.DOI:10.1103/PhysRevB.79.073402.
[23]  LIANG X Y,DING N,NG S P,et al.Adsorption of gas molecules on Ga-doped graphene and effect of applied electric field:A DFT study[J].Applied Surface Science,2017(411):11-17.DOI:10.1016/j.apsusc.2017.03.178.
[24]  WANG X F,QIN H W,CHEN Y P,et al.Sensing mechanism of SnO2(110)surface to CO:Density functional theory calculations[J].The Journal of Physical Chemistry C,2014,118(49):28548-28561.DOI:10.1021/jp501880r.
[25]  MAI L Q,HU B,CHEN W,et al.Lithiated MoO3nanobelts with greatly improved performance for lithium batteries[J].Advanced Materials,2007,19(21):3712-3716.DOI:10.1002/adma.200700883.
[26]  ZHANG L,LIU Z L,JIN L,et al.Self-assembly griddingα-MoO3 nanobelts for highly toxic H2S gas sensors[J].Sensors and Actuators B:Chemical,2016(237):350-357.DOI:10.1016/j.snb.2016.06.104.

Full-Text

comments powered by Disqus

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133