Applying first-principles quantum computational methods based on density functional theory (DFT, including the time-dependent approach TD-DFT and the perturbation approach DFPT) to help the experimentalists understand: the structural, energetic and optical properties of bimetallic nanoparticles and doped materials used in catalysis, the optoelectronic and redox properties of semiconductor materials used in photocatalysis, and the charge-carriers kinetics at the semiconductor-semiconductor and semiconductor-metal heterojunctions used in photocatalysis.
Selected Publications
Fe catalysts for methane decomposition to produce hydrogen and carbon nano materials L. Zhou, L.R. Enakonda, M. Harb, Y. Saih, A. Aguilar-Tapia, S. Ould-Chikh, J.-l. Hazemann,... Applied Catalysis B: Environmental, Volume 208, Pages 44-59, ISSN 0926-..., (2017)
Determination of the electronic structure and UV-Vis absorption properties of (Na2−xCux)Ta4O11 from first principle... M. Harb, D. Masih, S. Ould-Chikh, P. Sautet, J.-M. Basset, K. Takanabe J. Phys. Chem. C, 117, pp. 17477-17484, (2013)
Ni-Sn-O, Ni-Ti-O, and Ni-W-O catalysts, prepared from dry mixing method for oxidative dehydrogenation of ethane H. Zhu, D. C. Rosenfeld, M. Harb, D. H. Anjum, M. Hedhili, S. Ould-Chikh, Samy, J-M. Bass... ACS Catalysis, (2016)
UV-Vis optoelectronic properties of α-SnWO4: A comparative experimental and density functional theory based study A. Ziani, M. Harb, D. Noureldine and K. Takanabe APL Mater. 3, 096101, (2015)
Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compos... M. Harb, P. Sautet, E. Nurlaela, P. Raybaud, L. Cavallo, K. Domen, J.-M. Basset, K. Takana... Phys. Chem. Chem. Phys., 16, 20548-20560, (2014)
Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5 E. Nurlaela, M. Harb, S. del Gobbo, M. Vashishta, K. Takanabe J. Solid State Chem., 229, 219-227, (2015)
Doping-Induced Anisotropic Self-Assembly of Silver Icosahedra in [Pt2Ag23Cl7(PPh3)10] Nanoclusters M.S. Bootharaju, S.M. Kozlov, Z. Cao, M. Harb, N.i Maity, A. Shkurenko, M.R. Parida, M.N. ... DOI: 10.1021/jacs.6b11875, (2017)
Anionic or cationic S-doping in bulk anatase TiO2: insights on optical absorption from first principles calculation... M. Harb, P. Sautet, P. Raybaud J. Phys. Chem. C, 117, 8892-8902, (2013)
Combined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth t... D. Noureldine, S. Lardhi, A. Ziani, M. Harb, L. Cavallo, K. Takanabe J. Mater. Chem. C, 3, pp. 12032-12039 , (2015)
Critical difference between optoelectronic properties of α- and β-SnWO4 semiconductors: A DFT/HSE06 and experimenta... M. Harb, A. Ziani, K. Takanabe Phys. Status Solidi b, 253, pp. 1115-1119, (2016)
Education
Ph.D., Computational Physical Chemistry, Claude Bernard University (UCBL), France, 2008.
M.Sc., Quantum Physics and Technology (Atoms, Molecules, Photons), Claude Bernard University (UCBL), France, 2005.
B.Sc., General Physics, Lebanese University (LU), Lebanon, 2002.
Professional Profile
April 2014 – Present: Research Engineer, KAUST University, Saudi Arabia.
2011 - 2014: Postdoctoral Research Fellow, KAUST University, Saudi Arabia.
2009 - 2011: Postdoctoral Research Fellow, French Petroleum Institute (IFPEN) and Ecole Normale Superieure (ENS), France.
2008 - 2009: Postdoctoral Research Fellow, Multidisciplinary Research Institute on Environment and Materials (IPREM), France.
2005-2008: Lecturer, Claude Bernard University (UCBL), France.
Scientific and Professional Membership
American Chemical Society (ACS)
KAUST Affiliations
KAUST Catalysis Center (KCC) Division of Physical Sciences and Engineering (PSE)
