锐钛矿型TiO_2吸附甲醛影响因素的模拟与实验研究
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摘要
采用巨正则系蒙特卡洛(GCMC)方法研究了温度、压力、竞争吸附对TiO_2吸附甲醛的影响,模拟了空气中主要组分在TiO_2中吸附量随压力和温度的变化特性,模拟结果能被Langmuir吸附等温线拟合。设计实验验证了模拟结果的正确性。对混合气吸附量的模拟表明,水蒸汽对甲醛的竞争吸附最为明显,降低水蒸汽的含量,有利于甲醛气体在催化剂表面的吸附,进而提高甲醛的催化效率。
The effects of temperature,pressure and competitive adsorption on the formaldehyde adsorption by TiO_2 are studied by means of Giant Canonical Monte Carlo(GCMC) method.The adsorption characteristics of the main components in air on TiO_2 are simulated.The simulation results can be fitted by Langmuir adsorption isotherm.The adsorption experiments on formaldehyde verify the correctness of the simulation results.The simulation on adsorption capacity shows that water has the most obvious competition adsorption against formaldehyde.Reducing the content of water is beneficial to the adsorption of formaldehyde gas on the surface of the catalyst,thus improving the catalytic efficiency of formaldehyde.
The effects of temperature,pressure and competitive adsorption on the formaldehyde adsorption by TiO_2 are studied by means of Giant Canonical Monte Carlo(GCMC) method.The adsorption characteristics of the main components in air on TiO_2 are simulated.The simulation results can be fitted by Langmuir adsorption isotherm.The adsorption experiments on formaldehyde verify the correctness of the simulation results.The simulation on adsorption capacity shows that water has the most obvious competition adsorption against formaldehyde.Reducing the content of water is beneficial to the adsorption of formaldehyde gas on the surface of the catalyst,thus improving the catalytic efficiency of formaldehyde.
引文
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[3]Tunga Salthammer,Sibel Mentese,Rainer Marutzky. Formaldehyde in the indoor environment[J]. Chemical Reviews,2010,110(4):2536-72.
[4]Nielsen G D,Larsen S T,Wolkoff P.Recent trend in risk assessment of formaldehyde exposures from indoor air[J].Archives of Toxicology,2013,87(1):73-98.
[5]张继南.我国室内空气污染现状分析及污染预防措施[J].中国科技信息,2006,(9):117-119.
[6]Wang W,Ku Y.Photocatalytic degradation of gaseous benzene in air streams by using an optical fiber photoreactor[J].Journal of Photochemistry&Photobiology A Chemistry,2003,159(1):47-59.
[7]涂宝声.低温高效铂基气体扩散催化剂用于烟气脱硝研究[D].上海:华东理工大学,2017.
[8]Mosher K,He J,Liu Y,et al.Molecular simulation of methane adsorption in micro-and mesoporous carbons with applications to coal and gas shale systems[J]. International Journal of Coal Geology,2013,109/110:36-44.
[9]Injan N,Pannorad N,Probst M,et al.Pyridine adsorbed on H-Faujasite zeolite:Electrostatic effect of the infinite crystal lattice calculated from a point charge representation[J].International Journal of Quantum Chemistry,2005,105(6):898-905.
[10]程贺.纳米结构Ti O2的可控制备及相关性能研究[D].合肥:合肥工业大学,2015.
[11]韩优.Pt/Ti O2界面作用机理及其对甲醇分解催化性能的理论研究[D].天津:天津大学,2007.
[12]张玉.煤层气中N2/CH4/CO2组分在金属有机骨架材料MIL-101上的吸附研究[D].天津:天津大学,2015.
[13]屈忠宝.锐钛矿型二氧化钛纳米中空球的制备及其掺铁性能研究[D].长春:吉林大学,2016.
[14]李大玉,张徐,李嘉伟.Si掺杂对溶液等离子喷涂Ti O2涂层结构及光催化性能的影响[J].表面技术,2018,47(5):220-226.
[15]周鹏.甲醛在Ti O2和Pt纳米团簇表面的解离吸附和脱氢氧化[D].武汉:武汉理工大学,2014.
[16]Sun H.COMPASS:An ab initio force-field optimized for condensedphase applications overview with details on alkane and benzene compounds[J].Journal of Physical Chemistry B,1998,102(38):7338-7364.
[17]Siahrostami S,Vojvodic A. Influence of adsorbed water on the oxygen evolution reaction on oxides[J]. The Journal of Physical Chemistry C,2015,119(2):1032-1037.
[18]Huang P H,Hung S C,Huang M Y.Molecular dynamics investigations of liquid-vapor interaction and adsorption of formaldehyde,oxocarbons,and water in graphitic slit pores[J]. Physical Chemistry Chemical Physics,2014,16(29):15289.
[19]蒋勇.煤层采掘过程瓦斯流动耦合模拟研究[D].青岛:山东科技大学,2017.
[20]余阳.新型微孔吸附剂—超细活性碳纤维的制备及其室内甲醛吸附行为研究[D].上海:东华大学,2011.
[21]凤晓华.可见光响应型光催化降膜反应器的开发及其应用研究[D].武汉:武汉科技大学,2008.