Darwin Barayang Putungan

Darwin Barayang Putungan (PhD)

TIGP PhD Student, 

Department of Physics, National Taiwan University, Taiwan

Honor and Award

• Kawazoe Best Post Award, NTUST, 18th/Jan/2013 certificate 

Current Studies

First-principles Study of 2D Transition Metal Dichalcogenides (TMDs) for Energy Conversion and Storage

It is a known fact that energy related problems would be our ultimate concern in the next few decades to come. Furthermore, excessive use of fossil fuels further aggravate the situation as greenhouse gases emissions could potentially harm the earth as a whole. Thus, exploring alternative mechanisms for harvesting and storing energy should be an utmost priority. One of the alternatives being eyed as an energy carrier is hydrogen, touted to be the cleanest and a potential successor to fossil fuel economy.

With regards to these concerns, we are conducting first-principles based Density Functional Theory (DFT) studies on the efficacy of 2D TMDs (MX2: M = transition metal, X = chalcogenide group) in energy related applications. These materials are also termed quasi-2D, as their structural morphology consists of three atomic layers in sandwiched X-M-X configuration as opposed to strict 2D materials such as graphene. Our research can be divided into two parts, hydrogen storage and hydrogen generation. We have studied Li-decorated single layer MoS2 as a hydrogen storage material, and our results revealed that this material can dispersed Li atoms better than graphene and can store hydrogen with a reasonable gravimetric capacity at full Li coverage. As for hydrogen generation, we are considering an allotrope of MoS2 and WS2, known as the 1T phase, in order to shed light on the mechanism of hydrogen adsorption on these materials that is strongly related to hydrogen evolution reaction (HER). As it is known that both the 1T-phases of MoS2 and WS2 are excellent catalysts for HER, we are also interested in the electronic structure and potential HER capability of hybrid MoS2-WS2 layered heterostructure, typically referred to as van der Waals (vdW) heterostructures.