Table of Content

Open Access

ABSTRACT

Computational Modelling of Thermoelectricity, Carrier Mobility and Electro-Catalytic Oxygen Reduction Reaction: a Few Examples

Swapan K Pati
Theoretical Sciences Unit, School of Advanced Materials (SAMat), Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Jakkur, Bangalore.
* Corresponding Author: Swapan K Pati. Email: .

The International Conference on Computational & Experimental Engineering and Sciences 2019, 22(4), 180-180. https://doi.org/10.32604/icces.2019.05545

Abstract

In recent years, many van der Waals solids, perovskites, spinels etc. exhibit many fold benefits for applications in a number of fields, namely, transparent substrates, field effect transistors, solar cells, thermoelectric materials, active surface for catalysis, rechargeable battery etc, to name a few. In fact, recent experimental advancements on the control over the surface structure of materials has enabled material scientists to tailor the material properties with improved reliability and functionality. We have derived relaxation time formulation from complete Boltzmann transport equation and obtained all the parameters from ab-initio density functional theory. Using this formalism, we have calculated charge carrier mobility values and important descriptors. A few cases, such as, trilayer phosphorene and bilayer MoS2 polytypes will be discussed [1]. We have also been working on Carbon dioxide reduction, Oxygen evolution and reduction reaction by finding stable, cheap and active catalytic surfaces. In this context, I shall discuss the oxygen evolution reaction (OER) on pure and metal doped cobalt oxides, Co3O4 and MxCo3-xO4, (M = Fe, Ni, Cu) surfaces in acidic media, where the substantial work has been targeted to understand the relation between structure, mechanism, and activity. The activity of the substituted spinels increases relative to that of pure Co3O4 and we find that 25% substitution of Cu in Co3O4 has highest electro-catalytic activity in acidic media with a reduced over-potential value of 0.41 V for OER [2]. Further, in basic media, we have carried out OER on oxygen deficient pristine and doped double perovskite, Ca2Mn2O5, where Ca is replaced with inexpensive alkaline earths, main group elements, and lanthanides to elucidate how the electronic structure can aptly be tuned by doping, for the best catalytic performance [2]. We have also worked out in detail the thermoelectric behavior of SnTeSeS systems by co-doping with Ag and In and found the microscopic reason for thermoelectric efficiency to be 1.3 in the case of one of the composition of AgInSnTeSeS. If time permits, I shall also discuss developing anodic material for Mg-ion rechargeable battery [3].

Cite This Article

Pati, S. K. (2019). Computational Modelling of Thermoelectricity, Carrier Mobility and Electro-Catalytic Oxygen Reduction Reaction: a Few Examples. The International Conference on Computational & Experimental Engineering and Sciences, 22(4), 180–180.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
  • 1623

    View

  • 1386

    Download

  • 0

    Like

Share Link

WeChat scan