Rafia Ahmad, Ph.D.

Research Scientist

Research Scientist


Research Interests

My research interests include assessing gas storage, sensing and electro-catalytic properties of nanoparticles, metallacarboranes and surfaces, using density functional theory (DFT) in combination with continuum thermodynamics and micro-kinetic modeling. 
I would also like to work more on defects in semiconductors, analyzing optoelectronic and vibrational properties of 2D materials under strain. I have major interests in solid state physics and inorganic chemistry, and work well with softwares like, Quantum Espresso, VASP (including GW and hybrid functionals, VASPsol), ASE, Gaussian, Phonopy, Molecular Dynamics, CASINO (Quantum Monte Carlo), WIEN-2K and BoltzTraP. I like practicing my coding skills in scientific programming languages like Python, MATLAB, and FORTRAN 90. 

Selected Publications

  • Synergistic Core-shell Interactions Enable Ultra-low Overpotentials for Enhanced CO2 Electro-reduction Activity 
    R. Ahmad and A. K. Singh
    J. Mater. Chem. A 6, 21120, (2018)
  • Towards Band Structure and Band Offset Engineering of Monolayer Mo(1-x)W(x)S2 via Strain 
    J-S. Kim, R. Ahmad, T. Pandey, A. Rai, S. Feng, J. Yang, Z. Lin, M. Terrones, S. Banerjee,...
    Materials 5, 015008 , (2018)
  • Pt Poisoning Free Efficient CO Oxidation on Pt3Co Supported on MgO(100): An Ab Initio Study 
    R. Ahmad, A. K. Singh
    ACS Catalysis 5, 1826 , (2015)


  • Ph.D. Materials Science, Materials Research Centre, Indian Institute of Science, Bangalore, India 

Professional Profile

  • 2018 - current: Postdoctoral fellow, KAUST, Thuwal, Saudi Arabia


  • Qualified Joint CSIR NET 2013 with rank 13 in Physical Science, India.
  • INSPIRE Fellowship for 2013-2018 for Assured Opportunity for Research Careers (AORC), India.
  • INSPIRE Scholarship for 2008-2013 for Scholarship for Higher Education (SHE), India.
  • 1st rank and Gold Medal in Ranchi University in Master of Science (Physics)(2013), India.
  • 1st rank and Gold Medal in the Bachelor of Science, for the Physics batch of 2011, St. Xavier’s College, Ranchi, India. 

KAUST Affiliations

  • ​KAUST Catalysis Center (KCC)
  • Division of Physical Science and Engineering (PSE)

Research Interests Keywords

Catalysis Materials Simulation and Modelling DFT