BY SELLAVEL E (CA15M006) Guided By Prof.B.Viswanathan

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

2. Introduction NCCR-Review-1

3. INEXPENSIVE RAW MATERIAL NCCR-Review-1

4. Value added products from CO2 NCCR-Review-1

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6. Advantages of DFT Calculations • Calculations can be performed on unstablemolecules and reaction transition states; Experiments are very difficult on such molecules and can not be performed on transition states. • Calculations are becoming less and lesscostly; Experiments are becoming more and more costly. NCCR-Review-1

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. NCCR-Review-1

8. Accuracy of the Results NCCR-Review-1

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., NCCR-Review-1

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. NCCR-Review-1

11. Codes Under Quantum Espresso • PWSCF : Plane-wave self-consisten field • CP : Car-Parrinello molecular dynamics • PHONON : Phonon calculations • FPMD : Molecular Dynamics • Wannier NCCR-Review-1

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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. NCCR-Review-1

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. NCCR-Review-1

17. Softwares used for creating input files for Quantum Espresso NCCR-Review-1

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. NCCR-Review-1

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21. TEST RUNCO2 ON Cu100-input structure NCCR-Review-1

22. Output structure NCCR-Review-1

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. NCCR-Review-1

24. THANK YOU NCCR-Review-1