Greenhouse Gas Recycling

The High-Performance Computing (HPC) resources provided by the Texas A&M University at Qatar (TAMUQ) Research Computing Division, chaired by Professor Othmane Bouhali, played a crucial role in the computational research activities conducted by Professor Nimir Elbashir's research group. For their NPRP X 100 2 024 project funded by the Qatar National Research Fund (QNRF), the group utilized Density Functional Theory (DFT) calculations on the Vienna Ab initio Simulation Package (VASP) installed on the RAAD 2 supercomputing cluster. These calculations were performed to create a high-fidelity model for optimizing catalyst materials to be used in the dry reforming of methane (DRM) process, a catalytic reaction in which two greenhouse gases, methane and carbon dioxide, are converted to syngas. Syngas is a mixture of hydrogen and carbon monoxide, which is an important chemical precursor for synthesizing value-added chemicals and ultraclean fuels. Specifically, the complete reaction mechanism of DRM over Ni2Cu (111) bimetallic catalyst was developed as part of this project. The project resulted in three journal articles and a patent application. In a second project, NPRP10-1210-160019, DFT calculations were used to investigate the CO2 reduction reaction (CO2RR) to formic acid (HCOOH) using the Atomistix ToolKit-Virtual NanoLab package on the RAAD 2 supercomputer cluster. The researchers applied the exchange-correlation functional of Perdew, Burke, and Ernzerhof (PBE) within the generalized gradient approximation (GGA) to describe the electronic interactions in bismuth as a catalyst for the CO2RR process. Ultimately, the project resulted in one high-impact journal publication. Professor Elbashir and his research team are very grateful for the computational support provided by the Research Computing Division to conduct several computational activities in the two research projects. Moreover, these projects helped in training two master's students, one PhD student, and two postdoctoral researchers who worked directly on this project.

Publications and Patents

• 1. Chatla, Anjaneyulu, et al. "An experimental and first principles DFT investigation on the effect of Cu addition to Ni/Al2O3 catalyst for the dry reforming of methane." Applied Catalysis A: General 602 (2020): 117699.
  
• 2. Omran, Ahmed, et al. "Mechanistic insights for dry reforming of methane on Cu/Ni bimetallic catalysts: DFT-assisted microkinetic analysis for coke resistance." Catalysts 10.9 (2020): 1043.
  
• 3. Khan, Murtaza A., et al. "Conceptual modeling of a reactor bed of a nickel-copper bi-metallic catalyst for dry reforming of methane." Chemical Engineering Science 267 (2023): 118315.
  
• 4. Catalysts for converting carbon dioxide and methane to synthesis gas, WO2020139094A3, US20220055895A1, Nimir ELBASHIR, Chatla ANJANEYULU, Minhaj Mohammed GHOURI, Nimir ELBASHIR, Qatar Foundation For Education, Science And Community Development
  
• 5. Yoon, Sun Hee, et al. "Theoretical insight into effect of cation–anion pairs on CO2 reduction on bismuth electrocatalysts." Applied Surface Science 532 (2020): 147459.