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

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Presentation transcript:

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

Introduction NCCR-Review-1

INEXPENSIVE RAW MATERIAL NCCR-Review-1

Value added products from CO2 NCCR-Review-1

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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. NCCR-Review-1

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

Accuracy of the Results NCCR-Review-1

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

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

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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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

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

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

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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TEST RUN CO2 ON Cu100-input structure NCCR-Review-1

Output structure NCCR-Review-1

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

THANK YOU NCCR-Review-1