Materials Science and Engineering Virtual Seminar

October 5, 2021
October 5, 2021
 
Presenter: Dibakar Datta, PhD
                  Mechanical and Industrial Engineering
                  NJIT
Topic: Understanding Interfacial Electro-chemo-mechanics of Two-dimensional Materials-based Electrochemical Systems
Time: 11 a.m. to 12:20 p.m.
 
Meeting ID: 952 8606 2826
Password: MSE 
 
Abstract: Two-dimensional (2D) materials and their heterostructures (2D + nD, n = 0,1,2,3) attracted enormous interest in wide range of applications including electrochemical systems, e.g., batteries. Electro-chemo-mechanics, the coupling of mechanics and electrochemistry, plays a crucial role in designing these systems. This talk considers battery as a model system and demonstrates the role of 2D materials in overcoming various interfacial electro-chemo-mechanical challenges. 2D materials are engineered as the van der Waals (vdW) “slippery” interface. For example, silicon (Si) electrodes can be placed over the graphene-coated current collector for Lithium-Ion Batteries (LIBs). This arrangement provides less stress build-up and less stress “cycling” on the vdW slippery substrate instead of a fixed interface. 2D materials such as MXenes can also be used to replace polymer binders, e.g., in Si-based LIBs. Our DFT studies show more stable performance and higher Coulombic efficiency for Si films deposited on graphene-coated nickel (i.e., slippery interface) than conventional nickel current collectors. The interface strength of monoclinic Se (selenium) is 0.43 J/m2, which is similar in magnitude in amorphous Si with graphene (0.41 J/m2). However, the interface strength of c-Se on a 3D aluminum (Al) current collector is higher (0.99 J/m2), suggesting a stronger adhesion for 3D/3D interface than 3D/2D interface. Furthermore, interface strength variation between a-Si and Ti3C2Tx MXenes are determined for various surface functional groups (Tx). The completely hydroxylated Ti3C2 has the highest interface strength of 0.60 J/m2 with a-Si. The talk also summarizes our recent efforts in developing High Dimensional Deep Learning Potential (HDDLP) to study interfacial electro-chemo-mechanics in 2D materials-based systems. Our computational results are in good agreement with experiments. Besides batteries, our comprehensive interface analyses are beneficial in advancing understanding of other 2D materials-based systems, e.g., sensors, fuel cells, solar cells, nanomedicine, soft-actuators, etc.
 
Biography: Dr. Dibakar Datta is an assistant professor of mechanical engineering at the New Jersey Institute of Technology (NJIT). He received his Ph.D. from Brown University in 2015 with major in Solid Mechanics, minors in Physics and Chemistry. He had his postdoctoral training at Stanford University. His primary research interest is Computational ElectroChemo-Mechanics, the coupling of mechanics and electrochemistry, of various nanoscale systems. One of his significant contributions is designing 2D materials for energy storage systems, e.g., batteries. His work appeared in reputed journals such as Nature Communications, Nano Letters. 
 
Please contact Sheela Sekhar at sheela.sekhar@rutgers.edu or at 848-445-2159 for additional information.