Luis Miguel Azofra, Ph.D.

Alumni and Former Staff

​​Postdoctoral Fellow

Research Interests

​In-silico design of novel catalysis for N2-into-NH3 conversion, theoretical description of reaction mechanisms, simulation of electrochemical processes, modeling of catalytic processes involving energy concerns and/or environmental remediation.

Selected Publications

  • Experimental and computational study of an unexpected iron catalyzed carboetherfication by cooperative metal and li...
    O. El-Sepelgy, A. Brzozowska, L. Azofra, Y. Jang, L. Cavallo, M. Rueping
    Angew. Chem. Int. Ed, volume 56, issue 47, pp. 14863-14867, (2017)
  • Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study
    L. Azofra, C. Sun, L. Cavallo, D. MacFarlane
    Chemistry - A European Journal, 23 (34), pp. 8275-827, (2017)
  • Electro-synthesis of ammonia from nitrogen at ambient temperature and pressure in ionic liquids
    F. Zhou, L. M. Azofra, M. Ali, M. Kar, A. N. Simonov, C. McDonnell-Worth, C. Sun, X. Zhang...
    Energy & Environmental Science, accepted , (2017)
  • • Promising prospects for 2D d2–d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammoni...
    L. M. Azofra, N. Li, D. R. MacFarlane, C. Sun
    Energy & Environmental Science, 9, 2545-2549, (2016)
  • Unraveling the role of ligands in the hydrogen evolution mechanism catalyzed by [NiFe] hydrogenases
    S. Qiu, L. M. Azofra, D. R. MacFarlane, C. Sun
    ACS Catalysis, 6, 5541-5548, (2016)
  • • Ionic liquid electrolytes for reversible magnesium electrochemistry
    M. Kar, Z. Ma, L. M. Azofra, K. Chen, M. Forsyth, D. R. MacFarlane
    Chemical Communications, 52, 4033-4036, (2016) 


  • Ph.D., Theoretical Chemistry and Computational Modeling, UAM-CSIC, Madrid, Spain, 2014
  • M.Sc., Theoretical Chemistry and Computational Modeling, UAM-CSIC, Madrid, Spain, 2012
  • B.Sc., Chemistry, ULL, The Canary Islands, Spain, 2009

Professional Profile

  • 2015-2016: Postdoctoral lecturer, Monash University, Melbourne, Australia
  • 2016-presente: Postdoctoral fellow, KAUST, Thuwal, Saudi Arabia

Scientific and Professional Membership

  • ​The Spanish Royal Society of Chemistry (RSEQ)


  • ​150 kSU Computer Time Award – Special Allocations for Early Career Researchers (ECR). National Computational Merit Allocation Scheme (NCMAS) for 2016, National Computational Infrastructure (NCI), Australia

KAUST Affiliations

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

Research Interests Keywords

​In-silico catalyst design reaction mechanisms Heterogeneous catalysis Homogeneous Catalysis Theoretical frontier sciences