Rational design of catalytic surfaces by selective molecular patterning

The development of new materials that can be used in the area of “green” energy conversion is an extremely important question standing before modern science. Selective molecular patterning of platinum surfaces with adatoms of other metallic and non-metallic elements, has been applied with the aim of improving the reactivity and selectivity of many different reactions. An important outcome of adatom presence on platinum surface is modification of electronic properties of both the adatom and platinum itself, sum of which affects catalytic performance of platinum for various processes. The knowledge base on changes in fundamental properties of platinum upon adsorption of foreign atoms on it is still very scarce.
Thus, a DFT-based study would improve current understanding of how the electronic properties of platinum surfaces change with adatom species. This knowledge can aid significantly in the field of platinum-base catalysts’ performance optimization and catalysts’ design.
In this study a combined experimental and theoretical approach will be conducted on model Pt(111), (110) and (100) surfaces modified by adatoms, at different coverages in order to acquire information on changes in fundamental properties of Pt and the adatoms and their implications for the catalytic properties of the resulting adatom-Pt systems for energy production-significant processes. Stability of the adatom-modified surfaces in working medium would be also assessed.

General
The main objective of the present proposal is to determine possible changes in fundamental surface electronic properties, such as charge distribution, work function, d-band center, lattice constant, of model platinum surfaces upon adsorption of non-radioactive members of group 16 of the periodic table (S, Se, Te) and Bi, in light of the impact on catalytic properties toward important technological processes, such as organic molecules oxidation, and/or hydrogen evolution.

Específicos
-To identify preferable adsorption sites for S, Se, Te and Bi on model low-index Pt surfaces, namely (111), (110) and (100).
-To estimate changes in fundamental properties of model platinum surfaces such as surface energy, charge distribution, work function, electron localization function, d-band center and surface dipole moment, upon adatom adsorption.
-To evaluate the maximum coverage for each adatom after which a significant distortion of model platinum surface occurs.
-To estimate the impact of adatom’s coverage on the fundamental properties of the model platinum surfaces.
-To prepare atadoms’-modified Pt surfaces and compare experimental and theoretical results in model environments.

-Artículo ISI WOS o Scopus, aceptado en revista Q1

Revistas opcionales:
Physical Chemistry Chemical Physics
Electrochimica Acta
Journal of Physical Chemistry C

Establecimiento de redes de conocimiento:
Ph.D. Ana María Gómez Marín

Profesora Investigadora
Instituto Tecnológico Aeronáutico
Charla a la comunidad universitaria