利用密度泛函理论研究了HCHO分子在TiO2金红石(110)面和锐钛矿(101)面上的吸附,结果表明甲醛在这些面上均能形成稳定的化学吸附与物理吸附.在物理吸附中,分子构型受吸附的影响均十分微弱.而在化学吸附中,甲醛分子明显变形,甲醛分子与表面的2配位O原子(O2C)一起形成双氧甲基(CH2O2)物种.化学吸附导致HCHO分子中的羰基延长14%~17%,表明吸附削弱了分子内原子之间的作用,从而有利于分解.此外,在这两种表面中,金红石(110)面对HCHO较强的吸附显示了其活性比锐钛矿(101)面高.
参考文献
[1] | Wang, J;Zhang, P;Qi, JQ;Yao, PJ .Silicon-based micro-gas sensors for detecting formaldehyde[J].Sensors and Actuators, B. Chemical,2009(2):399-404. |
[2] | Yamazoe N .Toward innovations of gas sensor technology[J].Sensors and Actuators B-Chemical,2005,108(1-2):2. |
[3] | Han, N;Tian, YJ;Wu, XF;Chen, YF .Improving humidity selectivity in formaldehyde gas sensing by a two-sensor array made of Ga-doped ZnO[J].Sensors and Actuators, B. Chemical,2009(1):228-235. |
[4] | Daza L;Dassy S;Delmon B .Chemical sensors based on SnO2 and WO3 for the detection of formaldehyde:Cooperative effects[J].Sensors and Actuators B-Chemical,1993,10(02):99. |
[5] | Dirksen JA.;Ring TA.;Duval K. .NiO thin-film formaldehyde gas sensor[J].Sensors and Actuators, B. Chemical,2001(2):106-115. |
[6] | Chia-Yen Lee;Che-Ming Chiang;Yu-Hsiang Wang;Rong-Hua Ma .A self-heating gas sensor with integrated NiO thin-film for formaldehyde detection[J].Sensors and Actuators, B. Chemical,2007(2):503-510. |
[7] | Chen T;Zhou ZL;Wang YD .Effects of calcining temperature on the phase structure and the formaldehyde gas sensing properties of CdO-mixed In2O3[J].Sensors and Actuators, B. Chemical,2008(1):219-223. |
[8] | Liping Yang;Zhenyan Liu;Jianwei Shi .Degradation of indoor gaseous formaldehyde by hybrid VUV and TiO2/UV processes[J].Separation and Purification Technology,2007(2):204-211. |
[9] | Li, SF;Li, FP;Rao, ZM .A novel and sensitive formaldehyde gas sensor utilizing thermal desorption coupled with cataluminescence[J].Sensors and Actuators, B. Chemical,2010(1):78-83. |
[10] | Hao Chen;Yuan Liu;Changsheng Xie .A comparative study on UV light activated porous TiO_2 and ZnO film sensors for gas sensing at room temperature[J].CERAMICS INTERNATIONAL,2012(1):503-509. |
[11] | Lin, S.;Li, D.;Wu, J.;Li, X.;Akbar, S.A. .A selective room temperature formaldehyde gas sensor using TiO_2 nanotube arrays[J].Sensors and Actuators, B. Chemical,2011(2):505-509. |
[12] | H.Perron;C.Domain;J.Roques .Optimisation of accurate rutile TiO2(110),(100),(101)and(001)surface models from periodic DFT calculations[J].Theoretical chemistry accounts,2007(4):565-574. |
[13] | Zongyan Zhao;Zhaosheng Li;Zhigang Zou .Surface properties and electronic structure of low-index stoichiometric anatase TiO2 surfaces[J].Journal of Physics. Condensed Matter,2010(17):175008:1-175008:18. |
[14] | Diebold U .The surface science of titanium dioxide[J].Surface Science Reports,2003,48(5-8):53. |
[15] | Diebold U;Ruzycki N;Herman G S et al.One step to wards bridging the materials gap:Surface studies of TiO2 anatase[J].Catalysis Today,2003,85(2-4):93. |
[16] | Chen Q;Tang C;Zheng G .First-principles study of anatase (101) surfaces doped with N[J].Phys B:Condens Matter,2009,404(8-11):1074. |
[17] | Haubrich, J.;Kaxiras, E.;Friend, C.M. .The role of surface and subsurface point defects for chemical model studies on TiO_2: A first-principles theoretical study of formaldehyde bonding on rutile TiO_2(110)[J].Chemistry: A European journal,2011(16):4496-4506. |
[18] | Sun S;Ding J;Bao J et al.Photocatalytic oxidation of gaseous formaldehyde on TiO2:An in situ DRIFTS study[J].Catalysis Letters,2010,137(3-4):239. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分:
-
10%
-
20%
-
30%
-
40%
-
50%