Experimental and Quantum Investigation on Ice Surface Structure and Reactivity
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1 Experimental and Quantum Investigation on Ice Surface Structure and Reactivity A.Allouche J.P.Aycard F.Borget T.Chiavassa I.Couturier C.Manca F.Marinelli C.Martin S.Raunier P.Roubin Physique des Interactions Ioniques et Moléculaires, CNRS/Université de Provence UMR 6633 Campus Universitaire de Saint Jérôme, Case MARSEILLE CEDEX 20 - FRANCE Leiden avril
2 Experimental Methods 1/ Cryogenic Matrix 2/ FTIR spectroscopy 3/ Volumetry (adsorption isotherms) Leiden avril
3 Theoretical Methods Molecular Mechanics (MM) Quantum Mechanics (QM) Density Functional Theory (DFT) artree-fock (F) Periodic Cluster Cluster Periodic Semi-empiric AM1, PM3 ybrid Methods: QM/MM, NIM.. DFT correlation Leiden avril
4 Water molecule electronic structure Symmetric Antisymmetric s lone pair p lone pair Leiden avril
5 P Ice (Torino Model) Dangling Dangling Four coordinated Leiden avril
6 IR spectrum Dangling peak Crystalline ice Amorphous ice Wave numbers (cm -1 ) Leiden avril
7 Surface structure through adsorption of non polar systems Leiden avril
8 Experiment Association of a volumetric and a spectroscopic method : i.e. : adsorption isotherms + infrared spectra fi quantitatively follow the spectral modifications of both adsorbate and substrate fi determine heat of adsorption Leiden avril
9 Absorbance blue-shifted compared to solid q = 3.80 q = 0.92 q = 0.73 q = 0.21 IR spectra Wavenumbers (cm -1 ) attribution of the two bands C adsorption gas phase 0.1 0,2 0,4 0, cm -1 : shifted band C interacting with surface d sites 2139 cm -1 : solid-like band other surface sites + multilayer Surface coverage q 2,0 1,5 1,0 0,5 0,0 IR isotherms Surface + multilayer Pure surface isotherm 2139 cm cm -1 p/p 0 Integrated absorbance (a.u.) Leiden avril
10 PW-DFT: C adsorption 1 C/cell 2 C/cell 3 C/cell 17,5 15 Dissociation Energy 12,5 10 Interaction Energy 4 C/cell 7,5 Experiment 5 0, , , , , , , ,66664 to 0, ,8333 0, , , , , ,33328 Leiden avril
11 Vibrational frequency down-shifts adsorbed system C22 2 C22 D2 C24 2 C24 D2 Dn cm -1 Exp C 2 C D2 N2 2 N2 D2 Ar 2 Ar D Leiden avril
12 Periodic artree-fock calculations Ar C N2 3 C22 C24 Leiden avril
13 Adsorption energies and frequency shifts adsorbed system DEInt (kj mol -1 ) d w cm -1 Dw cm -1 Calculated Dn cm -1 Exp bare 2 D C22 2 D C24 2 C24 D C 2 C D N2 2 N2 D Ar 2 Ar D Leiden avril
14 Dangling Ice surface polarization Surface 1 a.u. = V m -1 Adsorbed system d(0.5) (a.u.) Dw1 (cm -1 ) C C C N Ar Leiden avril
15 Vibrational Stark Effect Leiden avril
16 Chemical reactivity Leiden avril
17 Na 2 hydrolysis (DFT B3LYP) electron electron Leiden avril
18 Pair electron hydration V/m V/m Leiden avril
19 Na PES Activation Energy = 37 kj/mol Leiden avril
20 F+MP2 Cluster: Cl ionization Non-dissociative Adsorption energy DE = 38 kj/mol E Data Cl -0,152-0,154 E -0,156-0,158 Kcal/mol -0,16-0,162 1,3 1,4 1,5 1,6 1,7 1,8 1,9 2 2,1 C... Leiden avril
21 NC on ice CN (h) CN - - (g) (a) pure NC 10 K (b) pure 2 10 K (c) NC/ 2 10 K (d) 50 K (e) 110 K (f) 130 K, t = 0 (g) 130 K, t = 30 (h) 150 K * C 2 (f) (e) (d) NC:( 2 )n * (c) CN - Formation (b) (a) CN Formation XCN 4.62 mm Leiden avril
22 Quantum Calculation (NIM B3LYP) A B Barrière d'ionisation de l'acide isocyanique (NC) -627,286 Activation Energy = 42 kj/mol Total Energy (a) -627, , kj/mol -627,301 1,8 1,7 22 1,6 1,5 1,4 1,3 1,2 1,1 N (Å) -627,306 1 Leiden avril 2003
23 zone Adsorption TPD/IRTF = 20 kj/mol Periodic F = 15 kj/mol Leiden avril
24 NC n : TPD, IR and quantum (PW- DFT) study Å Å Å Å N position Quantum DE = 24 kj/mol position Quantum DE = 34 kj/mol TPD DE = 39 ± 8 kj/mol Leiden avril
25 Leiden avril Photo-chemistry of NC : Ice as a catalyst C C C N C C C N C C N C hn=255 nm
26 References FERRR,Y ALLUCE,A Sodium hydroxide formation in water clusters: the role of hydrated eelctrons and the influence of electric field J.Chem.Phys. Accepted (2003) RAUNIER,S CIAVASSA,T ALLUCE,A MARINELLI,F AYCARD,J-P Thermal reactivity of NC with water ice: an infrared and theoretical study Chem.Phys. 288, 197 (2003) RAUNIER,S CIAVASSA,T ALLUCE,A MARINELLI,F AYCARD,J-P Reactivity of NC with N 3 at low temperature monitored by FTIR spectroscopy Chem.Phys.Lett. 368, 594 (2003) MANCA,C MARTIN,C RUBIN,P Spectroscopic and volumetric characterisation of a non-microporous amorphous ice Chem.Phys.Lett. 364, 220 (2002) MARTIN,C MANCA,C RUBIN,P Adsorption of small molecules on amorphous ice: volumetric and FT-IR isotherm co-measurements. Part I: different probe molecules, Surf. Sci., C, 275, (2002) Leiden avril
27 MARTIN,C MANCA,C RUBIN,P Adsorption of small molecules on amorphous ice: volumetric and FT-IR isotherm co-measurements. Part II: the case of carbon monoxide, Surf. Sci., C, 280 (2002) BRGET,F CIAVASSA,T ALLUCE,A AYCARD,J.P Experimental and quantum study of adsorption of ozone on amorphous water ice films J.Phys.Chem. B 105, 449 (2001) MARINELLI,F ALLUCE,A Ab initio study of acetone and formaldehyde monolayer adsorbed on ice Chem.Phys. 272,137 (2001) BRGET,F CIAVASSA,T AYCARD-J-P Photoreactivity on a water ice surface: cyanoacetylene (C 3 N) reaction with atomic oxygen issued from the photodissociation of ozone ( 3 ) at 255 nm Chemical-Physics-Letters. 348, 425 (2001) MANCA,C ALLUCE,A Quantum study of the adsorption of small molecules on ice: the infrared frequency of the surface hydroxyl group and the vibrational Stark effect J.Chem.Phys.114, 4226 (2001) BRGET,F CIAVASSA,T ALLUCE,A MARINELLI,F AYCARD,J-P Cyanoacetylene adsorption on amorphous and crystalline water ice films : Kinetic and thermodynamic adsorption sites J.Am.Chem. Soc. 123, (2001) Leiden avril
28 MANCA,C MARTIN,C ALLUCE,A RUBIN,P Experimental and theoretical re-investigation of C adsorption on amorphous ice J. Phys. Chem B 105, (2001) ALLUCE,A CUTURIER-TAMBURELLI,I CIAVASSA,T Ab initio model study of the mechanism of hydrogen chloride ionization on ice: reactivity of C 2 with ionized Cl J.Phys.Chem. B 104, 1497 (2000) MANCA,C RUBIN,P C. MARTIN,C Volumetric and infrared co-measurements of C 4 and C isotherms on microporous ice, Chem. Phys. Lett., 330, 21.(2000) ALLUCE,A Quantum study of acetylene adsorption on ice surface. J.Phys.Chem.A103,9150 (1999) CUTURIER-TAMBURELLI,I CIAVASSA,T PURCIN,J Adsorption/desorption of carbon suboxide (C 3 2 ) on amorphous and cristalline ice films monitored by infrared spectroscopy J.Phys.Chem. B103, 3677 (1999) Leiden avril
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