I will discuss in detail about the superior electrochemical performance of borocarbonitrides (BCN) as electrocatalysts for hydrogen evolution activity¹. The work deals with synthesis, characterization and computations based on Density Functional Theory (DFT) method, for several compositions of BCN. Out of the various compositions studied, the carbon-rich sample with the composition BC₇N₂ (containing excess of Nitrogen content with respect to that of Boron) displays the extraordinary electrocatalytic activity at par with Pt. The highly positive onset potential (-56 mV vs. RHE) and the current density of 10 mAcm^-2 at an overpotential of 70 mV is exhibited by the BC₇N₂ system. The high activity and good stability of BCN’s surpass the characteristics of other metal-free catalysts reported in recent literature. Further, I will also describe (in brief) about a novel class of molecular spin-charge converter based on organic charge-transfer crystals, in which magnetic field effects induced intersystem crossing and charge-spin-lattice coupling generates an electric voltage for magnetic energy harvesting². The functional properties of these crystals are then rationalized through the nature of their charge transfer process using experimental measurements and DFT calculations.

              2.     B. Xu, H. Chakraborty, R. Remsing, M. L. Klein and S. Ren, “A free-standing molecular spin-charge converter for ubiquitous magnetic-energy harvesting” Adv. Mater. 1605150 (2016)

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Bio-sketch:

Himanshu Chakraborty received her Ph.D. in Physics from the Indian Institute of Technology Bombay, India in 2015.  She then held a research assistant (provisional) position in Theoretical Sciences Unit at Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India. Himanshu joined the department of Chemistry under Professor Michael L. Klein’s research group as a postdoctoral fellow in 2016. She is currently a member of Early Career Investigator Committee of Center for the Computational Design of Functional Layered Materials (an Energy Frontier Research Center funded by U.S. Department of Energy).

Her research interests include first principles calculations of layered and 2D materials for clean-energy technologies, electro- and photo- catalysis of borocarbonitrides (B_xC_yN_z) for hydrogen gas production, electronic structure and charge transport calculations of fullerene based complexes (BEDT- TTF/P3DDT and C60) for magnetic energy harvesting and sensing applications.