Several studies have suggested glycerol as a candidate for hydrogen production (C3H5(OH)3 + 3H2O ⟶ 3CO2 + 7H2, ΔH = 225.29 kJ/mol). The promising results of steam reforming of glycerol on the Pt, Pd, Ni and Cu-based materials have been obtained in several experimental studies, however, the interaction mechanism between glycerol and transition-metal surfaces is still not well-understood. In this talk, the interaction mechanism between glycerol and Pt surfaces along with the adsorption, structural and electronic properties of glycerol on (111), (100), (110) Pt surfaces will be discussed based on initio dispersion corrected density functional theory calculations [1]. Moreover, the role of the defects on the Pt surface on the adsorption properties of glycerol will be also highlighted [2].
The obtained results play an important role on improvement of our basic understanding of the interaction of glycerol molecule with open and close-packed Pt surfaces and the surface with defects, which can help in design of new catalysts for glycerol reforming reaction.
[1] P. Tereshchuk and J. L. F. Da Silva, J. Phys. Chem. C 118, 15251 (2014).
[2] P. Fernandez, J. F. Gomes, C. A. Angelucci, P. Tereshchuk, C. A. Martins, G. A. Camara, M. E. Martins, J. L. F. Da Silva, G. Tremiliosi-Filho, ACS Catalysis 5, 4227 (2015).
