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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Quantenchemie der Festkörper/ Katalyse

Free Energy Project

 

Studied systems:

 

Systema HA-full HA-part AH-full Free-rot To do
CO/MgO Boese1       RB-Anh
CH4/MgO Piccini2   Piccini2   RB-anh, AH-part
C2H6/MgO          
CO/H-CHA          
CnH2n+2/H-CHA Piccini2-3   Piccini2-3   AH-ML, RB-anh
EtOH/H-MFI Piccini4   Piccini4    
CH4/MFI   Sillar   3 free  
CH4/H-MFI   Sillar   3 free  
H2/MOF-5   Sillar5   2 free RB-anh
CH4/CPO-27-Mg   Sillar6   3 free RB-anh
CO2/CPO-27-Mg   Sillar7   1 free RB-anh
CO/CPO-27-Mg Kundu8   Kundu8   RB-anh
N2/CPO-27-Mg Kundu8   Kundu8    
C2H4/MeOH/H-MFI Piccini9   Piccini9    
CnH2n+2/H-MFI Rybicki10        

a The structure and output files of the systems will be gradually placed in the folder:
"/users/allgemein/FreeEnergyProject/" of the group file system (hexa machines).

 

Acronims:
HA-full harmonic oscillator approximation with full hessian analysis
HA-part harmonic oscillator with partial hessian analysis
AH-full anharmonic decoupled oscillators approximation with full hessian analysis
AH-ML anharmonic decoupled oscillators approximation with full hessian analysis, implementation in MonaLisa program
AH-part anharmonic decoupled oscillators approximation with partial hessian analysis
RB-anh anharmonic decoupled oscillators approximation for the rigid body modes
MD-anh Molecular Dynamics vibrational analysis + quasi anharmonic approach

 

References:
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg

 

  1. D. Boese, J. Sauer
    Accurate Adsorption Energies of Small Molecules on Oxide Surfaces: CO-MgO(001)
    Phys. Chem. Chem. Phys. 2013, 15, 16481-16493
  2. G. Piccini,J. Sauer
    Effect of Anharmonicity on Adsorption Thermodynamics
    J. Chem. Theory Comput. 2014, 10, 2479-2487
  3. G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. Lercher
    Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab Initio Theory and Experiment for H-Chabazite
    J. Phys. Chem. C 2015, 119, 6128-6137
  4. G. Piccini, M. Alessio, J. Sauer
    Ab Initio Study of Methanol and Ethanol Adsorption on Brønsted Sites in Zeolite H-MFI
    https://Phys. Chem. Chem. Phys. 2018, 20, 19964-19970
  5. K. Sillar, J. Sauer
    Ab Initio Study of Hydrogen Adsorption in MOF-5
    J. Am. Chem. Soc. 2009, 131, 4143–4150
  6. K. Sillar, J. Sauer
    Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg
    J. Am. Chem. Soc. 2012, 134, 18354-18365
  7. K. Sillar, A. Kundu, J. Sauer
    Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO2 in Metal–Organic Frameworks
    J. Phys. Chem. C 2017, 121, 12789-12799
  8. A. Kundu, G. Piccini, K. Sillar, J. Sauer
    Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks
    J. Am. Chem. Soc. 2016, 138, 14047-14056

  9. G. Piccini, M. Alessio, J. Sauer
    Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
    Angew. Chem., Int. Ed. 2016, 55, 5235-5237

  10. M. Rybicki, J. Sauer
    Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI
    J. Am. Chem. Soc. 2018, 140, 18151-18161