I graduated with a Bachelor's degree in chemistry from Minia University, Egypt. In 2019, I got a full master's scholarship from the NanoScience program, Zewail City of Science and Technology, Egypt. In my master's project, I studied the structural stability of Metal‐Organic Frameworks (MOFs) and their Degradation Pathways. Also, I studied the electrical conductivity mechanisms in MOF-Graphene composites using computational techniques. I performed some experimental working including the synthesis of MOFs and testing their performance as electrochemical sensors for heavy metals.
2018 – 2021: Center for Materials Science, Zewail City of Science and Technology.
2017 – 2018: Research Assistant, Chemistry Department, Faculty of Science, Minia University, Egypt.
2015 – 2017: Junior Research Assistant, Chemistry Department, Faculty of Science, Minia University, Egypt.
Research interests and hobbies
My current research interests are the applications of microporous materials (MOFs) in the catalytic transformation of CO2 to useful chemical compounds using DFT calculations and machine learning techniques.
Computational modelling of reaction mechanisms involving metal-organic frameworks
The project will focus on the catalytic transformation of CO2 and methane into liquid and useful products, such as alcohols and olefins using newly synthesized systems multivariate metal-organic-frameworks (MTV-MOFs) in the Catalysis group. The MTV-MOFs will be used to anchor metal single-atom catalysts (SACs). The density functional theory (DFT) calculations will be used to investigate the catalytic activity of MOFs-SACs systems towards CO2 conversion. The structural features of the designed systems will be investigated firstly using periodic calculations. The reaction pathways will be studied using generated cluster models based on the optimized systems. The key reaction steps will be identified via microkinetic models. Finally, the structure-activity relationships based on machine learning technics will be involved in order to design more efficient catalytic systems.
- Safy, M.E.A., Amin, M., et al. (2020) ‘Probing the water stability limits and degradation pathways of metal‐organic frameworks (MOFs)", ’, Chemistry – A European Journal, pp. 0947-6539. doi.org/10.1002/chem.202000207.
- Safy, M.E.A., Haikal, R.R., et al. (2020) ‘Charge percolation in metal-organic framework (HKUST1)‒graphene nanocomposites’, Applied Materials Today. doi.org/10.1016/j.apmt.2020.100604.
- Ibrahim, A. et al. (2019) ‘Tuning the chemical environment within the UiO-66-NH2 nanocages for charge-dependent contaminant uptake and selectivity’. Inorganic Chemistry, pp. 15078-15087.
- Begum, S., Haikal, R.R., Ibrahim, A.H., Safy, M.E.A., Tsotsalas, M., Alkordi, M.H. (2020) ‘Flash synthesis for conformal monolithic coatings of the Zr-based metal-organic framework (UiO-66-NH2) on non-modified surfaces: Applications in thin-film electrode systems’ Surfaces and Interfaces, 20, 100587. doi.org/10.1016/j.surfin.2020.100587.
- Ibrahim, M.A.A. and Safy, M.E.A. (2018) ‘A new insight for chalcogen bonding based on Pointof-Charge approach’, Phosphorus, Sulfur and Silicon and the Related Elements, pp. 444-454. doi.org/10.1080/10426507.2018.1528255.
- Ibrahim, M.A.A., Moussa, N.A.M. and Safy, M.E.A. (2018) ‘Quantummechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach’, Journal of Molecular Modeling, 018-3752-2. doi.org/110.1007/s00894-018-3752-2.