1. BY SELLAVEL E (CA15M006) Guided By Prof.B.Viswanathan
REVIEW - I BY
SELLAVEL E (CA15M006)
Guided By
Prof.B.Viswanathan

2. Introduction
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3. INEXPENSIVE RAW MATERIAL
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4. Value added products from CO2
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6. Advantages of DFT Calculations
Calculations can be performed on unstable molecules and reaction transition states; Experiments are very difficult on such molecules and can not be performed on transition states.
Calculations are becoming less and less costly; Experiments are becoming more and more costly.
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7. Advantages of Calculations (Cont.)
Calculations are safe; Experiments are sometimes dangerous.
Calculations are now easy to perform; Experiments are sometimes more difficult.
Calculations are now performed not only by
computational chemists but also experimental chemists.
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8. Accuracy of the Results
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9. Softwares used
Virtual NanoLab(VNL) Package of Quantumwise software for input creation.
Quantum Espresso for calculations.
XCrysDen for viewing the output results like Optimized structure,Band Structure, DOS,Charge density,Etc.,
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10. QUANTUM ESPRESSO PACKAGE
Quantum ESPRESSO stands for Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization Quantum ESPRESSO is an integrated suite of software for atomistic calculations based on electronic structure, using density functional theory, a plane-wave basis set, pseudopotentials. Freely available under the terms of the GNU General Public License.
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11. Codes Under Quantum Espresso
PWSCF : Plane-wave self-consisten field
CP : Car-Parrinello molecular dynamics
PHONON : Phonon calculations
FPMD : Molecular Dynamics
Wannier
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15. EXCHANGE CORRELATIONS
1. LDA Method: Applicable to the systems with slowly varying electron density. Disadvantages: Underestimates bandgap in semiconductor. 2.GGA Method: It gives good results for structural and magnetic properties of materials that are closer to experimental values.
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16. PSEUDOPOTENTIALS
Using Pseudopotentials we can remove core electrons from our calculations.
Since the contribution of core electron to chemical bonding is negligible.
Advantages:
Due to less number of electrons, only less eigen states of the kohn-shan equations have to be solved.
Therefore the computational time is considerably reduced.
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17. Softwares used for creating input files for Quantum Espresso
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18. LITERATURE SURVEY
CO and CO2 Electrochemical Reduction to Methane on Cu, Ni, and
Cu3Ni (211) Surfaces.
Surface studied : Cu(211),Ni(211),Cu3Ni(211)
DFT method used : PBE-GGA with ultrasoft pseudopotentials.
Calculated Parameters:
Adsorption site Preferences.
Binding Energies.
LDOS
2. Computational Insights into the Activity of Transition Metals for
Biomimetic CO2 Hydration
Surface Studied : 111 surface of Co, Ni, Pd, Rh, Ru and clusters.
DFT Method : PBE-GGA with LANL2DZ basis set.
Calculated Parameters : Adsorption Sites and Reaction Energies.
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21. TEST RUN CO2 ON Cu100-input structure
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22. Output structure
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23. FUTURE WORKS
Studying the activation of CO2 on stacked metal layers at various ratio.
Predicting the alternate route with a lowest energy barrier for CO2 transformation reactions.
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24. THANK YOU
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