Luis Miguel Azofra, PhD

Postdoctoral Fellows

​​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 Sciences and Engineering (PSE)

Research Interests Keywords

In silico catalyst design reaction mechanisms Hetero generous Catalysis