Dr Peyman Z Moghadam
Department of Chemical and Biological Engineering
Lecturer

+44 114 222 8259
Full contact details
Department of Chemical and Biological Engineering
Room C05
Pam Liversidge Building
Mappin Street
Sheffield
S1 3JD
- Profile
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I joined the Department of Chemical and Biological Engineering at the University of Sheffield in November 2018. Prior to joining Sheffield, I was the Head of the computational group at the Adsorption and Advanced Materials Lab at the University of Cambridge for three years.
From 2013-2015, I did a postdoc with Professor Randall Snurr at Northwestern University after completing my PhD at the University of Edinburgh. Over the past 10 years, I have closely worked with companies such as Shell, BP, Honeywell UOP and Honda on developing porous materials for different gas adsorption and separation applications.
My research is focused on the combination of molecular/process-level simulations and big data science to discover and engineer next-generation nanoporous materials for adsorption separation, sensing and energy storage applications.
- Research interests
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Mission
Design and Discover the Next Generation of Nanoporous Materials
Research Areas
Materials Database Generation, High-throughput Simulations, Adsorption and Separation of Valuable Chemicals (e.g. BTEX, Hexane isomers), Energy Storage, Toxic Chemicals Sensing/Capture
Computational Methods
Monte Carlo, Molecular Dynamics and Quantum Mechanical Calculations. Big Data Techniques and Analysis, Machine Learning.
- Publications
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Journal articles
- Industry 4.0 in Action: Digitalisation of a Continuous Process Manufacturing for Formulated Products. Digital Chemical Engineering, 100025-100025.
- Hydrogen storage in MOFs: Machine learning for finding a needle in a haystack. Patterns, 2(7), 100305-100305.
- Data visualization for Industry 4.0 : a stepping-stone toward a digital future, bridging the gap between academia and industry. Patterns, 2(5).
- Catalyst-Enabled In Situ Linkage Reduction in Imine Covalent Organic Frameworks.. ACS Appl Mater Interfaces.
- Pt(II)-Decorated Covalent Organic Framework for Photocatalytic Difluoroalkylation and Oxidative Cyclization Reactions.. ACS Appl Mater Interfaces.
- Screening adsorbent–water adsorption heat pumps based on an experimental water adsorption isotherm database. Sustainable Energy & Fuels.
- The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N 2 separations. Chemical Science.
- Wiz: a web-based tool for interactive visualization of big data. Patterns, 1(8).
- Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD). Chemical Science, 11(32), 8373-8387. View this article in WRRO
- Tuning porosity in macroscopic monolithic metal-organic frameworks for exceptional natural gas storage. Nature Communications, 10(1). View this article in WRRO
- A Highly Porous Metal-Organic Framework System to Deliver Payloads for Gene Knockdown. Chem, 5(11), 2926-2941.
- Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning. Matter, 1(1), 219-234.
- Reverse Hierarchy of Alkane Adsorption in Metal–Organic Frameworks (MOFs) Revealed by Immersion Calorimetry. The Journal of Physical Chemistry C, 123(18), 11699-11706.
- Core–Shell Gold Nanorod@Zirconium-Based Metal–Organic Framework Composites as in Situ Size-Selective Raman Probes. Journal of the American Chemical Society, 141(9), 3893-3900.
- Computer-aided discovery of a metal–organic framework with superior oxygen uptake. Nature Communications, 9(1).
- Cover Feature: Nitro-Functionalized Bis(pyrazolate) Metal-Organic Frameworks as Carbon Dioxide Capture Materials under Ambient Conditions (Chem. Eur. J. 50/2018). Chemistry - A European Journal, 24(50), 13062-13062.
- Nitro-Functionalized Bis(pyrazolate) Metal-Organic Frameworks as Carbon Dioxide Capture Materials under Ambient Conditions. Chemistry - A European Journal, 24(50), 13170-13180.
- From synthesis to applications: Metal–organic frameworks for an environmentally sustainable future. Current Opinion in Green and Sustainable Chemistry, 12, 47-56.
- Discovery of an Optimal Porous Crystalline Material for the Capture of Chemical Warfare Agents. Chemistry of Materials, 30(14), 4571-4579.
- A sol–gel monolithic metal–organic framework with enhanced methane uptake. Nature Materials, 17(2), 174-179.
- Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy. The Journal of Physical Chemistry C, 122(48), 27442-27450.
- Temperature Treatment of Highly Porous Zirconium-Containing Metal–Organic Frameworks Extends Drug Delivery Release. Journal of the American Chemical Society, 139(22), 7522-7532.
- Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future. Chemistry of Materials, 29(7), 2618-2625.
- Metal–Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal–Organic Framework. Journal of the American Chemical Society, 139(15), 5397-5404.
- Toward Design Rules for Enzyme Immobilization in Hierarchical Mesoporous Metal-Organic Frameworks. Chem, 1(1), 154-169.
- A Redox-Active Bistable Molecular Switch Mounted inside a Metal–Organic Framework. Journal of the American Chemical Society, 138(43), 14242-14245.
- Metal-organic frameworks as biosensors for luminescence-based detection and imaging. Interface Focus, 6(4), 20160027-20160027.
- CD-MOF: A Versatile Separation Medium. Journal of the American Chemical Society, 138(7), 2292-2301.
- Application of Consistency Criteria To Calculate BET Areas of Micro- And Mesoporous Metal–Organic Frameworks. Journal of the American Chemical Society, 138(1), 215-224.
- Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework. Proceedings of the National Academy of Sciences, 112(36), 11161-11168.
- Pore Size Dependence of Adsorption and Separation of Thiophene/Benzene Mixtures in Zeolites. The Journal of Physical Chemistry C, 119(27), 15263-15273.
- Carbohydrate-Mediated Purification of Petrochemicals. Journal of the American Chemical Society, 137(17), 5706-5719.
- Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory. Journal of the American Chemical Society, 137(10), 3585-3591.
- Functionalized Defects through Solvent-Assisted Linker Exchange: Synthesis, Characterization, and Partial Postsynthesis Elaboration of a Metal–Organic Framework Containing Free Carboxylic Acid Moieties. Inorganic Chemistry, 54(4), 1785-1790.
- Computational Screening of Metal Catecholates for Ammonia Capture in Metal–Organic Frameworks. Industrial & Engineering Chemistry Research, 54(13), 3257-3267.
- Understanding the Effects of Preadsorbed Perfluoroalkanes on the Adsorption of Water and Ammonia in MOFs. The Journal of Physical Chemistry C, 119(6), 3163-3170.
- Monte Carlo simulations of phase behavior and microscopic structure for supercritical CO2 and thiophene mixtures. The Journal of Supercritical Fluids, 95, 214-221.
- Origin of Enantioselectivity in a Chiral Metal–Organic Framework: A Molecular Simulation Study. The Journal of Physical Chemistry C, 116(39), 20874-20881.
- Calix[4]arene-based metal–organic frameworks: towards hierarchically porous materials. Chemical Communications, 48(40), 4824-4824.
- p-Xylene-Selective Metal–Organic Frameworks: A Case of Topology-Directed Selectivity. Journal of the American Chemical Society, 133(46), 18526-18529.
- Computational techniques for characterisation of electrically conductive MOFs: quantum calculations and machine learning approaches. Journal of Materials Chemistry C, 9(39), 13584-13599.
- Engineering new defective phases of UiO family metal–organic frameworks with water. Journal of Materials Chemistry A, 7(13), 7459-7469.
- Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy.
- Modulation of pore shape and adsorption selectivity by ligand functionalization in a series of “rob”-like flexible metal–organic frameworks. Journal of Materials Chemistry A, 6(36), 17409-17416.
- “Explosive” synthesis of metal-formate frameworks for methane capture: an experimental and computational study. Chem. Commun., 53(83), 11437-11440.
- Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation. Chemical Science, 8(5), 3989-4000.
- High volumetric uptake of ammonia using Cu-MOF-74/Cu-CPO-27. Dalton Transactions, 45(10), 4150-4153.
- Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals. Journal of Materials Chemistry A, 4(2), 529-536.
- Engineering New Defective Phases of UiO Family Metal-Organic Frameworks with Water.
- (Thio)urea-Based Covalent Organic Framework as a Hydrogen-Bond-Donating Catalyst. ACS Applied Materials & Interfaces.
- Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy.
- Industry 4.0 in Action: Digitalisation of a Continuous Process Manufacturing for Formulated Products. Digital Chemical Engineering, 100025-100025.