Innovative Research Award
Rabia Hassan — Harbin Institute of Technology, Shenzhen, China
Rabia Hassan is a computational materials scientist affiliated with Harbin Institute of Technology, Shenzhen, China, whose work applies density functional theory to two-dimensional transition metal dichalcogenides for electrocatalysis. She is considered here for the Innovative Research Award within the International Research Awards on Fiberreinforced Polymer.
Abstract
Rabia Hassan completed a Ph.D. in Materials Science and Engineering at Xi’an Jiaotong University, focusing on defect engineering, elemental doping and external field modulation of monolayer VSe2. Her first-principles studies examine hydrogen evolution, oxygen evolution and oxygen reduction reactions [2][3]. Earlier work addressed ionic liquids with antibacterial properties [4].
Keywords
Density functional theory; monolayer VSe2; transition metal dichalcogenides; electrocatalysis; hydrogen evolution reaction; oxygen evolution reaction; oxygen reduction reaction; defect engineering; doping; strain and electric field tuning; computational modeling; ionic liquids.
Introduction
Computational modeling helps predict advanced material behavior before costly experiments. Hassan applies density functional theory to understand how atomic-scale modifications influence catalytic activity [2]. Her path from chemistry in Pakistan to doctoral study in China moved from experimental synthesis toward first-principles simulation [5], reflected in eight Scopus-indexed documents [1].
Research Profile
Rabia Hassan holds a Ph.D. in Materials Science and Engineering from Xi’an Jiaotong University, where her thesis examined how defects, dopants and external fields alter monolayer VSe2 electrocatalysis [3]. Her expertise spans VASP-based DFT, ab initio molecular dynamics, and experimental techniques such as FTIR, UV-Vis and NMR [6].
Research Contributions
Rabia Hassan’s principal contribution is the computational study of monolayer VSe2 as an electrocatalyst, examining transition metal doping for hydrogen evolution [2] and defected monolayers for oxygen evolution and reduction [3]. She also contributed to ionic liquid research combining synthesis, biological evaluation and in silico analysis [4].Her comparative antibacterial testing of ionic liquids with octyl side chains [5] and a coauthored FTIR study using partial least squares wavenumber selection [6] extend this work. Two manuscripts on strain, electric field and vacancy engineering in doped VSe2 are in preparation.
Publications
Publications include density functional theory studies of monolayer VSe2 in the Journal of Physics and Chemistry of Solids [2] and Surface Science [3], alongside ionic liquid research in Molecules [4] and Heliyon [5]. Further FTIR-based chemometric work appears in Chemometrics and Intelligent Laboratory Systems [6]. Two manuscripts on strain and field tuning are in preparation.
Research Impact
According to Scopus, Hassan has eight indexed documents, 113 citations and an h-index of 6 [1]. Her work appears in journals including Journal of Physics and Chemistry of Solids [2], Surface Science [3] and Molecules [4], indicating peer-reviewed engagement across computational physics and chemistry. She has also taken part in international conferences, webinars and training programs on materials science, computational chemistry and research methodology, supporting continuing professional development alongside her publication record.
Award Suitability
The Innovative Research Award within the International Research Awards on Fiberreinforced Polymer recognizes computational modeling and simulation research. Hassan’s first-principles studies of defect, doping, strain and field effects demonstrate transferable simulation methods [2][3]. Her Scopus-indexed record [1] and combined computational and experimental chemistry background [4][5] support her suitability for consideration for this recognition.
Conclusion
Rabia Hassan’s research combines rigorous computational methodology with a background in experimental chemistry. Her studies of monolayer VSe2 contribute to understanding how structural and environmental modifications influence electrocatalytic behavior [2][3]. Her profile is presented here in connection with the Innovative Research Award [1].
External Links
References
- Elsevier. (n.d.). Scopus author details: Hassan, Rabia, Author ID 57617315700. Scopus. https://www.scopus.com/authid/detail.uri?authorId=57617315700
- Hassan, R., Ma, F., Li, Y., & Hassan, R. (2024). Computational investigation of hydrogen evolution reaction on transition metal-doped monolayer VSe2: A DFT approach. Journal of Physics and Chemistry of Solids, 192, 112070. https://doi.org/10.1016/j.jpcs.2024.112070
- Hassan, R., Hassan, R., & Ma, F. (2024). Density functional theory study on the electrocatalytic performance of defected monolayer vanadium diselenide for oxygen evolution and reduction reactions. Surface Science, 122669. https://doi.org/10.1016/j.susc.2024.122669
- Hassan, R., Nazir, F., Roosh, M., Qaisar, A., Habib, U., Sajini, A. A., & Iqbal, M. (2022). Synthesis, characterization, biological evaluation, and in silico studies of imidazolium-, pyridinium-, and ammonium-based ionic liquids containing n-butyl side chain. Molecules, 27(19), 6650. https://doi.org/10.3390/molecules27196650
- Hassan, R., Asghar, M. A., Iqbal, M., Qaisar, A., Habib, U., & Ahmad, B. (2022). Comparative evaluation of antibacterial activities of imidazolium-, pyridinium-, and phosphonium-based ionic liquids containing octyl side chains. Heliyon, 8(5), e09533. https://doi.org/10.1016/j.heliyon.2022.e09533
- Mehmood, T., Iqbal, M., & Hassan, R. (2020). Prediction of antibacterial activity in ionic liquids through FTIR spectrometry with selection of wavenumber by PLS. Chemometrics and Intelligent Laboratory Systems, 206, 104124. https://doi.org/10.1016/j.chemolab.2020.104124