Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code

References

• Diaz-Cabanas M-J Barret PA Camblor MA Chem. Commun. 1881 1998
   Google Scholar
• Breck DW Zeolite Molecular Sieves, Wiley New York 1974
   Google Scholar
• Inorganic Crystal Structure Database, http://icsdweb.fiz-karlsruhe.de/, Fachinformationszentrum (FIZ) Karlsruhe
   Google Scholar
• Weitkamp , J . 2000 . Solid State Ionic , 131 : 175
   Web of Science ®Google Scholar
• Gaffney , TR . 1996 . Curr. Opin. Solid St. M. , 1 : 69
   Web of Science ®Google Scholar
• Civalleri , B , Ferrari , AM , Llunell , M , Orlando , R , Merawa , M and Ugliengo , P . 2003 . Chem. Mat. , 15 : 3996
   Google Scholar
• Saunders VR Dovesi R Roetti C Orlando R Zicovich-Wilson CM Harrison NM Doll K Civalleri B Bush IJ D’Arco P Llunell M CRYSTAL03 User's Manual. University of Torino Torino Italy 2003
   Google Scholar
• Larin , AV , Vercauteren , DP , Lamberti , C , Bordiga , S and Zecchina , A . 2002 . Phys. Chem. Chem. Phys. , 4 : 2424
   Google Scholar
• Bordiga , S , Palomino , GT , Pazè , C and Zecchina , A . 2000 . Micropor. Mesopor. Mater. , 34 : 67
   Web of Science ®Google Scholar
• Tsyganenko , AA , Platero , EE , Arean , CO , Garrone , E and Zecchina , A . 1999 . Catal. Lett. , 61 : 187
   Web of Science ®Google Scholar
• Arean , CO , Manoilova , OV , Tsyganenko , AA , Palomino , GT , Mentruit , MP , Geobaldo , F and Garrone , E . 2001 . Eur. J. inorg. Chem. , 7 : 1739
   Google Scholar
• Manoilova , OV , Mentruit , MP , Palomino , GT , Tsyganenko , AA and Arean , CO . 2001 . Vib. Spectrosc. , 26 : 107
   Web of Science ®Google Scholar
• Arean , CO , Palomino , GT , Zecchina , A , Spoto , G , Bordiga , S and Roy , P . 1999 . Phys. Chem. Chem. Phys. , 1 : 4139
   Google Scholar
• Hadjiivanov , KI and Vayssilov , GN . 2002 . Adv. Catal. , 47 : 307
   Web of Science ®Google Scholar
• Zecchina , A and Arean , CO . 1996 . Chem. Soc. Rev. , 25 : 187
   Web of Science ®Google Scholar
• Ferrari , AM , Ugliengo , P and Garrone , E . 1996 . J. chem. Phys. , 105 : 4129
   Web of Science ®Google Scholar
• Lamberti , C , Bordiga , S , Geobaldo , F , Zecchina , A and Arean , CO . 1995 . J. chem. Phys. , 103 : 3158
   Web of Science ®Google Scholar
• Arean , CO , Manoilova , OV , Delgado , MR , Tsyganenko , AA and Garrone , E . 2001 . Phys. Chem. Chem. Phys. , 3 : 4187
   Google Scholar
• Manoilova , OV , Mentruit , MP , Palomino , GT , Tsyganenko , AA and Arean , CO . 2001 . Vib. Spectrosc. , 26 : 107
   Web of Science ®Google Scholar
• Arean , CO , Tsyganenko , AA , Manoilova , OV , Palomino , GT , Mentruit , MP and Garrone , E . 2001 . Chem. Commun. , 5 : 455
   Google Scholar
• Ugliengo , P , Garrone , E , Ferrari , AM , Zecchina , A and Arean , CO . 1999 . J. phys. Chem. B , 103 : 4839
   Google Scholar
• Civalleri , B , Garrone , E and Ugliengo , P . 1997 . J. mol Structure (THEOCHEM) , 419 : 227
   Web of Science ®Google Scholar
• Civalleri , B , Garrone , E and Ugliengo , P . 1998 . J. phys. Chem. B , 102 : 2373 – 2382 .
   Google Scholar
• Pascale , F , Ugliengo , P , Civalleri , B , Orlando , R , D’Arco , P and Dovesi , R . 2002 . J. chem. Phys. , 117 : 5337
   Google Scholar
• Ugliengo , P , Viterbo , D and Chiari , G . 1993 . Zeits. Kristallog. , 208 : 383
   Google Scholar
• Ugliengo , P , Viterbo , D and Chiari , G . 1993 . Zeits. Kristallog. , 207 : 9
   Web of Science ®Google Scholar
• Doll , K , Harrison , NM and Saunders , V . 2000 . Int. J. quantum Chem. , 82 : 1
   Google Scholar
• Doll , K . 2001 . Comput. Phys. Commun. , 137 : 74
   Web of Science ®Google Scholar
• Schlegel , HB . 1982 . J. comput. Chem. , 3 : 214
   Web of Science ®Google Scholar
• Civalleri , B , D’Arco , P , Orlando , R , Saunders , V and Dovesi , R . 2001 . Chem. Phys. Lett. , 348 : 131
   Web of Science ®Google Scholar
• Becke , AD . 1993 . J. chem Phys. , 98 : 5648
   Web of Science ®Google Scholar
• Lee , C , Yang , W and Parr , RG . 1988 . Phys. Rev. B , 37 : 785
   PubMed Web of Science ®Google Scholar
• Koch W Holthausen MC A Chemist's Guide to Density Functional Theory, Wiley-VCH Verlag GmbH Weinheim 2000
   Google Scholar
• Catti , M , Civalleri , B and Ugliengo , P . 2000 . J. phys. Chem. B , 104 : 7259
   Google Scholar
• Civalleri , B , Wilson , Zicovich-CM , Ugliengo , P , Saunders , VR and Dovesi , R . 1998 . Chem. Phys. Lett. , 292 : 394
   Web of Science ®Google Scholar
• Dovesi , R , Roetti , C , Freyria-Fava , C , Prencipe , M and Saunders , VR . 1991 . Chem. Phys. , 156 : 11
   Web of Science ®Google Scholar
• Saunders VR Dovesi R Roetti C Causà M Harrison NM Orlando R Zicovich-Wilson CM CRYSTAL-98 User's Manual., University of Torino Torino Italy 1999
   Google Scholar
• Doll , K , Harrison , NM and Saunders , VR . 2001 . Int. J. quantum Chem. , 82 : 1
   Web of Science ®Google Scholar
• Pascale , F , Zicovich-Wilson , CM , Gejo , FL , Civalleri , B , Orlando , R and Dovesi , R . 2004 . J. comput. Chem. , 25 : 888
   PubMed Web of Science ®Google Scholar
• Tosoni , S , Pascale , F , Ugliengo , P , Orlando , R , Saunders , VR and Dovesi , R . 2005 . Mol. Phys. , 103 : 2543
   Google Scholar
• Ugliengo P http://www.moldraw.unito.it, MOLDRAW − A program to display and manipulate molecular and crystalline structures 2003
   Google Scholar
• McLean , AD and Yoshimine , M . 1966 . J. chem. Phys. , 45 : 3467
   Google Scholar
• Meier WM Olson DH Atlas of Zeolites Structure Types, Butterworth-Heinemann London 1992
   Google Scholar
• van Koningsveld , H . 1990 . Acta Crystallogr. Sec. B , 46 : 731
   Google Scholar
• Schroder , K-P , Sauer , J , Leslie , M and Catlow , CRA . 1992 . Zeolites , 12 : 20
   Google Scholar
• Nachtigallova , D , Nachtigall , P , Sierka , M and Sauer , J . 1999 . Phys. Chem. Chem. Phys. , 1 : 2019
   Google Scholar
• Sierka , M and Sauer , J . 2001 . J. phys. Chem. B , 105 : 1603
   Web of Science ®Google Scholar
• Savitz , S , Myers , AL and Gorte , RJ . 1999 . J. phys. Chem. B , 103 : 3687
   Google Scholar
• Savitz , S , Myers , AL and Gorte , RJ . 2000 . Microp. Mesop. Materials , 37 : 33
   Web of Science ®Google Scholar
• Kristyan , S and Pulay , P . 1994 . Chem. Phys. Lett. , 229 : 175
   Web of Science ®Google Scholar
• Perez-Jorda , J-M and Becke , AD . 1995 . Chem. Phys. Lett. , 229 : 134
   Google Scholar
• Ugliengo , P , Saunders , V and Garrone , E . 1990 . J. phys. Chem. , 94 : 2260
   Web of Science ®Google Scholar
• Bondi , A . 1964 . J. phys. Chem. , 68 : 441
   Web of Science ®Google Scholar
• Shannon , RD . 1976 . Acta Crystallogr. A , 32 : 751
   Web of Science ®Google Scholar
• Kotrel , S , Lunsford , JH and Knozinger , H . 2001 . J. phys. Chem. B , 105 : 3917
   Web of Science ®Google Scholar
• Cairon , O and Chevreau , T . 1998 . J. chem Soc., Faraday Trans. , 94 : 323
   Google Scholar
• Maache , M , Janin , A , Lavalley , JC , Joly , JF and Benazzi , E . 1993 . Zeolites , 13 : 419
   Google Scholar
• Kustov , LM , Kazansky , VB , Beran , S , Kubelkova , L and Jiru , P . 1987 . J. Phys. Chem. , 91 : 5247
   Web of Science ®Google Scholar
• Mirsojew , I , Ernst , S , Weitkamp , J and Knozinger , H . 1994 . Catal. Lett. , 24 : 235
   Google Scholar
• Szanyi , J and Paffett , MT . 1996 . Microp. Materials , 7 : 201
   Web of Science ®Google Scholar
• Maache , M , Janin , A , Lavalley , JC and Benazzi , E . 1995 . Zeolites , 15 : 507
   Google Scholar
• Bordiga , S , Lamberti , C , Geobaldo , F , Palomino , Turnes G and Arean , CO . 1995 . Langmuir , 11 : 527
   Google Scholar
• Arean , CO , Rodriguez Delgado , M , Manoilova , OV , Palomino , Turnes G , Tsyganenko , AA and Garrone , E . 2002 . Chem. Phys. Lett. , 362 : 109
   Google Scholar