Evaporation of Urea at Atmospheric Pressure

被引:51
作者
Bernhard, Andreas M. [1 ]
Czekaj, Izabela [1 ]
Elsener, Martin [1 ]
Wokaun, Alexander [1 ]
Kroecher, Oliver [1 ]
机构
[1] Paul Scherrer Inst, CH-5232 Villigen, Switzerland
关键词
THERMAL-DECOMPOSITION; SCR; HYDROLYSIS; ADSORPTION;
D O I
10.1021/jp112066m
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Aqueous urea solution is widely used as reducing agent in the selective catalytic reduction of NOx (SCR). Because reports of urea vapor at atmospheric pressure are rare, gaseous urea is usually neglected in computational models used for designing SCR systems. In this study, urea evaporation was investigated under flow reactor conditions, and a Fourier transform infrared (FTIR) spectrum of gaseous urea was recorded at atmospheric pressure for the first time. The spectrum was compared to literature data under vacuum conditions and with theoretical spectra of monomolecular and dimeric urea in the gas phase calculated with the density functional theory (DFT) method. Comparison of the spectra indicates that urea vapor is in the monomolecular form at atmospheric pressure. The measured vapor pressure of urea agrees with the thermodynamic data obtained under vacuum reported in the literature. Our results indicate that considering gaseous urea will improve the computational modeling of urea SCR systems.
引用
收藏
页码:2581 / 2589
页数:9
相关论文
共 24 条
[1]  
AOKI H, 1999, P 5 INT C TECHN COMB
[2]  
Birkhold F., 2006, 2006010643 SAE
[3]   Modeling and simulation of the injection of urea-water-solution for automotive SCR DeNOx-systems [J].
Birkhold, Felix ;
Meingast, Ulrich ;
Wassermann, Peter ;
Deutschmann, Olaf .
APPLIED CATALYSIS B-ENVIRONMENTAL, 2007, 70 (1-4) :119-127
[4]  
Carp O., 2001, REV ROUM CHIM, V46, P735
[5]   DFT calculations, DRIFT spectroscopy and kinetic studies on the hydrolysis of isocyanic acid on the TiO2-anatase (101) surface [J].
Czekaj, Izabela ;
Kroecher, Oliver ;
Piazzesi, Gaia .
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2008, 280 (1-2) :68-80
[6]   VAPOR-PRESSURES AND SUBLIMATION ENTHALPIES OF UREA AND SOME OF ITS DERIVATIVES [J].
FERRO, D ;
BARONE, G ;
DELLAGATTA, G ;
PIACENTE, V .
JOURNAL OF CHEMICAL THERMODYNAMICS, 1987, 19 (09) :915-923
[7]  
FRIEDRICH C, 2004, THESIS FU BERLIN GER
[8]   Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].
Hammer, B ;
Hansen, LB ;
Norskov, JK .
PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421
[9]  
KIM JY, 2004, ASME INTERNAL COMBUS
[10]   Urea-SCR:: a promising technique to reduce NOx emissions from automotive diesel engines [J].
Koebel, M ;
Elsener, M ;
Kleemann, M .
CATALYSIS TODAY, 2000, 59 (3-4) :335-345