KT Scientific Publications

@article{Ugartemendia2024c,

title = {Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications},

author = {Andoni Ugartemendia and Ramón M. Bergua and Jose M. Mercero and Elisa Jimenez-Izal},

doi = {10.1016/j.ijhydene.2024.09.279},

issn = {0360-3199},

year  = {2024},

date = {2024-11-01},

urldate = {2024-11-01},

journal = {International Journal of Hydrogen Energy},

volume = {89},

pages = {233--253},

publisher = {Elsevier BV},

keywords = {MatCat-HetCatEl, MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024,

title = {Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**},

author = {Andoni Ugartemendia and Jose M. Mercero and Abel de Cózar and Marko M. Melander and Jaakko Akola and Elisa Jimenez‐Izal},

doi = {10.1002/cctc.202301137},

issn = {1867-3899},

year  = {2024},

date = {2024-02-08},

urldate = {2024-02-08},

journal = {ChemCatChem},

volume = {16},

number = {3},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>Control of CO emissions raises serious environmental concerns in the current chemical industry, as well as in nascent technologies based on hydrogen such as electrolyzers and fuel cells. As for now, Pt remains one of the state‐of‐the‐art catalysts for the CO oxidation reaction, but unfortunately, it suffers from CO self‐poisoning. Recently, Pt−Ge alloys were proposed to be an excellent alternative to reduce CO poisoning. This work investigates the impact of Ge content on the CO oxidation kinetics of Pt<jats:sub>4</jats:sub>Ge<jats:sub>n</jats:sub> subnanoclusters supported on MgO. A Ge concentration dependence of the reaction kinetics is found due to a strong synergy between Pt and Ge. Pt−Ge nanoalloys act as a bifunctional catalyst by displaying dual adsorption sites; i. e., CO is adsorbed on Pt whereas oxygen binds to Ge, forming an alternative oxygen source GeO<jats:sub>x</jats:sub>. Besides, Ge alloying modifies the electronic structure of Pt (ligand effects) and reduces the affinity to CO. In this way, the competition between CO and O<jats:sub>2</jats:sub> adsorption and the overbinding of CO is alleviated, achieving a CO poisoning‐free kinetic regime. Our calculations suggest that Pt<jats:sub>4</jats:sub>Ge<jats:sub>3</jats:sub> is the optimal catalyst, evidencing that alloying composition is a parameter of extreme importance in nanocatalyst design. The work relies on global optimization search techniques to determine the accessibility of multiple structures at different conditions, mechanistic studies and microkinetic modeling.</jats:p>},

keywords = {Catalysis, Inorganic Chemistry, MatCat-HetCatEl, MatCat-KT, Organic Chemistry, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{RN494,

title = {Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study},

author = {K. G. Madrigal-Carrillo and J. I. Rodriguez and M. L. Hernandez-Pichardo and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000838193700002},

doi = {10.1016/j.apsusc.2022.154052},

issn = {0169-4332},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Applied Surface Science},

volume = {599},

note = {Madrigal-Carrillo, Karina G. Rodriguez, Juan I. Hernandez-Pichardo, Martha L. Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019 

Jimenez-Izal, Elisa/0000-0003-1127-2100; Madrigal, Karina/0000-0002-3651-6493 

1873-5584},

keywords = {MatCat-HetCatEl, MatCat-KT},

pubstate = {published},

tppubtype = {article}

}