Prof. G.P. Das*

Department of Metallurgical & Materials Engineering, and Department of Physics,

Indian Institute of Technology Kharagpur, Kharagpur-731202, India

E-mail id:gpdas[at]metal.iitkgp.ac.in

 

Brief Bio-sketch:

Prof. Gour Prasad Das is a condensed matter physicist and a materials scientist working as a Visiting Professor in the Indian Institute of Technology Kharagpur. He specializes in first-principles simulation and design of materials from bulk to nano, with specific applications in materials science and nano-devices. He has used density functional based approach to calculate the electronic, magnetic, structural and thermodynamic properties of intermetallic alloys, epitaxial interfaces, multilayers, clusters, and low dimensional quantum structures. His recent thrust areas of research include semiconductor spintronics, hydrogen-storage materials and efficient photocatalysts based on 2D materials.

 

2D NANOSTRUCTURES FOR ENERGY STORAGE AND CATALYSIS

 

The electronic and photocatalytic properties of layered transition metal dichalcogenices (TMDCs) and transition metal oxides (TMOs) can be gainfully tuned via suitable functionalization. In this talk, I shall highlight our recent results on two specific systems viz. (a) an early group-IV plnar TMDC viz. 2D monolayer of TiS₂ [1] and (b) a newly reported novel ground state of 2D TiO₂ [2]. For the TiS₂ system, we have explored the catalyzing ability of doped as well as defective TiS₂ surfaces, for the purpose of efficient H₂ and O₂ evolution, based on the reaction coordinate that can be constructed from the adsorption energies of reaction intermediates. Next we discuss the catalytic activity of the hexagonal nanosheet of TiO₂ via substitutional doping as well as vacancy defect.

 

* Work done in collaboration with Tisita Das, Sudip Chakraborty and Rajeev Ahuja

 

References:

[1] 'TiS₂ Monolayer Emerging as Ultrathin Bifunctional Catalyst : Influence of Defect and Functionalization', Tisita Das, Sudip Chakraborty, Rajeev Ahuja and Gour P. Das, Chem. Phys. Chem. 20(4), (2019).

[2] 'Functionalization and Defect Driven HER and OER Mechanism on Quasi 2D TiO₂ HNS', Tisita Das, Sudip Chakraborty and Gour P. Das, to be published.