KT Scientific Publications

@article{Lew-Yee2026b,

title = {A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry},

author = {Juan Felipe Huan Lew-Yee and Elixabete Rezabal and Xabier Lopez and Mario Piris and Jose M. Mercero},

doi = {10.1021/acs.jchemed.5c01470},

issn = {1938-1328},

year  = {2026},

date = {2026-07-14},

urldate = {2026-07-14},

journal = {J. Chem. Educ.},

volume = {103},

number = {7},

pages = {3929--3937},

publisher = {American Chemical Society (ACS)},

keywords = {IT2067, MatCat-KT, NOFT},

pubstate = {published},

tppubtype = {article}

}

@article{Berti2025,

title = {Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene},

author = {Andrea Berti and Ramón M. Bergua and Jose M. Mercero and Deborah Perco and Paolo Lacovig and Silvano Lizzit and Elisa Jimenez-Izal and Alessandro Baraldi},

doi = {10.1021/acsnano.5c13305},

issn = {1936-086X},

year  = {2025},

date = {2025-10-14},

urldate = {2025-10-14},

journal = {ACS Nano},

volume = {19},

number = {40},

pages = {35921--35932},

publisher = {American Chemical Society (ACS)},

keywords = {EJ1584, MatCat-KT, MatCat-NanoSurf},

pubstate = {published},

tppubtype = {article}

}

@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{Ugartemendia2024d,

title = {Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt_{2}X Nanoclusters},

author = {Andoni Ugartemendia and José M. Mercero and Elisa Jimenez‐Izal and Abel de Cózar},

doi = {10.1002/cphc.202400095},

issn = {1439-7641},

year  = {2024},

date = {2024-06-17},

urldate = {2024-06-17},

journal = {ChemPhysChem},

volume = {25},

number = {12},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>The catalytic dehydrogenation of light alkanes is key to transform low‐cost hydrocarbons to high value‐added chemicals. Although Pt is extremely efficient at catalyzing this reaction, it suffers from coke formation that deactivates the catalyst. Dopants such as Sn are widely used to increase the stability and lifetime of Pt. In this work, the dehydrogenation reaction of ethane catalyzed by Pt<jats:sub>3</jats:sub> and Pt<jats:sub>2</jats:sub>X (X=Si, Ge, Sn, P and Al) nanocatalysts has been studied computationally by means of density functional calculations. Our results show how the presence of dopants in the nanocluster structure affects its electronic properties and catalytic activity. Exploration of the potential energy surfaces show that non–doped catalyst Pt<jats:sub>3</jats:sub> present low selectivity towards ethylene formation, where acetylene resulting from double dehydrogenation reaction will be obtained as a side product (in agreement with the experimental evidence). On the contrary, the inclusion of Si, Ge, Sn, P or Al as dopant agents implies a selectivity enhancement, where acetylene formation is not energetically favoured. These results demonstrate the effectiveness of such dopant elements for the design of Pt–based catalysts on ethane dehydrogenation.</jats:p>},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Bergua2024,

title = {PdTi alloys as an excellent catalyst for semi-hydrogenation reactions},

author = {Ramon M. Bergua and Theodoros Pavloudis and Andoni Ugartemendia and Richard E. Palmer and Elisa Jimenez-Izal},

doi = {10.1016/j.apsusc.2024.160798},

issn = {0169-4332},

year  = {2024},

date = {2024-03-05},

journal = {Applied Surface Science},

volume = {672},

publisher = {Elsevier BV},

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

pubstate = {published},

tppubtype = {article}

}

@article{RN493,

title = {Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation},

author = {P. Poths and B. Zandkarimi and A. N. Alexandrova and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000942228900001},

doi = {10.1002/cctc.202201533},

issn = {1867-3880},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Chemcatchem},

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

pubstate = {published},

tppubtype = {article}

}

@article{RN435,

title = {Does the composition in PtGe clusters play any role in fighting CO poisoning? (vol 156, 174301, 2022)},

author = {A. Ugartemendia and J. M. Mercero and A. De Cozar and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000800402500005},

doi = {10.1063/5.0098161},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {20},

note = {Ugartemendia, Andoni Mercero, Jose M. De Cozar, Abel Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019; Mercero, Jose M./E-6828-2010 

Ugartemendia Biurrun, Andoni/0000-0003-4091-7780; Mercero, Jose M./0000-0003-4857-6685; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1089-7690},

keywords = {EJ1584, MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN436,

title = {Does the composition in PtGe clusters play any role in fighting CO poisoning?},

author = {A. Ugartemendia and J. M. Mercero and A. Cozar and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000793400300011},

doi = {10.1063/5.0089179},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {17},

note = {Ugartemendia, Andoni Mercero, Jose M. de Cozar, Abel Jimenez-Izal, Elisa 

de Cózar, Abel/Y-9396-2019; Jimenez-Izal, Elisa/AAB-1990-2019; Mercero, Jose/E-6828-2010 

de Cózar, Abel/0000-0001-8430-4076; Mercero, Jose/0000-0003-4857-6685; Jimenez-Izal, Elisa/0000-0003-1127-2100; Ugartemendia Biurrun, Andoni/0000-0003-4091-7780 

1089-7690},

keywords = {EJ1584, MatCat-KT},

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 = {EJ1584, MatCat-HetCatEl, MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN437,

title = {Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning},

author = {A. Ugartemendia and K. Peeters and P. Ferrari and A. Cozar and J. M. Mercero and E. Janssens and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000662206100001},

doi = {10.1002/cphc.202100407},

issn = {1439-4235},

year  = {2021},

date = {2021-01-01},

journal = {Chemphyschem},

volume = {22},

number = {15},

pages = {1603-1610},

note = {Ugartemendia, Andoni Peeters, Kristien Ferrari, Piero de Cozar, Abel Mercero, Jose M. Janssens, Ewald Jimenez-Izal, Elisa 

de Cózar, Abel/Y-9396-2019; Jimenez-Izal, Elisa/AAB-1990-2019; Mercero, Jose/E-6828-2010 

de Cózar, Abel/0000-0001-8430-4076; Mercero, Jose/0000-0003-4857-6685; Peeters, Kristien/0000-0001-5171-5442; Jimenez-Izal, Elisa/0000-0003-1127-2100; Ugartemendia Biurrun, Andoni/0000-0003-4091-7780; Janssens, Ewald/0000-0002-5945-1194; Ferrari, Piero/0000-0001-6096-7772 

1439-7641},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN496,

title = {A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and theoretical DFT study},

author = {J. Vera-Iturriaga and K. G. Madrigal-Carrillo and M. L. Hernandez-Pichardo and J. I. Rodriguez and E. Jimenez-Izal and J. A. M. De la Fuente},

url = {<Go to ISI>://WOS:000654512000001},

doi = {10.1039/d1nj01725j},

issn = {1144-0546},

year  = {2021},

date = {2021-01-01},

journal = {New Journal of Chemistry},

volume = {45},

number = {23},

pages = {10510-10523},

note = {Vera-Iturriaga, J. Madrigal-Carrillo, K. G. Hernandez-Pichardo, M. L. Rodriguez, Juan, I Jimenez-Izal, E. Montoya de la Fuente, J. A. 

Vera-Iturriaga, J./AAS-8856-2021; Jimenez-Izal, Elisa/AAB-1990-2019 

Jimenez-Izal, Elisa/0000-0003-1127-2100; Madrigal, Karina/0000-0002-3651-6493; Montoya, J Ascencion/0000-0001-9639-868X; Vera-Iturriaga, Jorge/0000-0002-7623-0596 

1369-9261},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN497,

title = {Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites},

author = {Z. S. Zhang and Z. H. Cui and E. Jimenez-Izal and P. Sautet and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000598140200010},

doi = {10.1021/acscatal.0c03410},

issn = {2155-5435},

year  = {2020},

date = {2020-01-01},

journal = {Acs Catalysis},

volume = {10},

number = {23},

pages = {13867-13877},

note = {Zhang, Zisheng Cui, Zhi-Hao Jimenez-Izal, Elisa Sautet, Philippe Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Cui, Zhi-Hao/ABH-2055-2020; Zhang, Zisheng/AAS-3303-2021; Sautet, Philippe/G-3710-2014 

Cui, Zhi-Hao/0000-0002-7389-4063; Zhang, Zisheng/0000-0002-4370-4038; Sautet, Philippe/0000-0002-8444-3348; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN498,

title = {Designing clusters for heterogeneous catalysis},

author = {E. Jimenez-Izal and B. C. Gates and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000474688800010},

doi = {10.1063/pt.3.4248},

issn = {0031-9228},

year  = {2019},

date = {2019-01-01},

journal = {Physics Today},

volume = {72},

number = {7},

pages = {38-43},

note = {Jimenez-Izal, Elisa Gates, Bruce C. Alexandrova, Anastassia N. 

Jimenez-Izal, ELISA/AAI-9021-2020; Jimenez-Izal, Elisa/AAB-1990-2019 

Jimenez-Izal, Elisa/0000-0003-1127-2100 

1945-0699},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN499,

title = {Germanium as key dopant to boost the catalytic performance of small platinum clusters for alkane dehydrogenation},

author = {E. Jimenez-Izal and J. Y. Liu and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000483423600010},

doi = {10.1016/j.jcat.2019.04.034},

issn = {0021-9517},

year  = {2019},

date = {2019-01-01},

journal = {Journal of Catalysis},

volume = {374},

pages = {93-100},

note = {Jimenez-Izal, Elisa Liu, Ji-Yuan Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Liu, Jiyuan/AAH-1579-2020; Jimenez-Izal, ELISA/AAI-9021-2020 

Liu, Jiyuan/0000-0001-7905-6282; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1090-2694},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN500,

title = {Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane},

author = {Z. S. Zhang and E. Jimenez-Izal and I. Hermans and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000455168800004},

doi = {10.1021/acs.jpclett.8b03373},

issn = {1948-7185},

year  = {2019},

date = {2019-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {10},

number = {1},

pages = {20-25},

note = {Zhang, Zisheng Jimenez-Izal, Elisa Hermans, Ive Alexandrova, Anastassia N. 

Zhang, Zisheng/AAS-3303-2021; Jimenez-Izal, ELISA/AAI-9021-2020; Jimenez-Izal, Elisa/AAB-1990-2019 

Zhang, Zisheng/0000-0002-4370-4038; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN501,

title = {Building Structures Atom by Atom via Electron Beam Manipulation},

author = {O. Dyck and S. Kim and E. Jimenez-Izal and A. N. Alexandrova and S. V. Kalinin and S. Jesse},

url = {<Go to ISI>://WOS:000445203100008},

doi = {10.1002/smll.201801771},

issn = {1613-6810},

year  = {2018},

date = {2018-01-01},

journal = {Small},

volume = {14},

number = {38},

note = {Dyck, Ondrej Kim, Songkil Jimenez-Izal, Elisa Alexandrova, Anastassia N. Kalinin, Sergei V. Jesse, Stephen 

Kim, Songkil/Y-3805-2019; Jimenez-Izal, Elisa/AAB-1990-2019; Jimenez-Izal, ELISA/AAI-9021-2020; Kim, Songkil/R-1217-2016; Dyck, Ondrej/A-3294-2016 

Kim, Songkil/0000-0003-0856-9982; Jimenez-Izal, Elisa/0000-0003-1127-2100; Dyck, Ondrej/0000-0001-8200-9874 

1613-6829},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN502,

title = {Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation},

author = {E. Jimenez-Izal and H. C. Zhai and J. Y. Liu and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000444364800064},

doi = {10.1021/acscatal.8b02443},

issn = {2155-5435},

year  = {2018},

date = {2018-01-01},

journal = {Acs Catalysis},

volume = {8},

number = {9},

pages = {8346-8356},

note = {Jimenez-Izal, Elisa Zhai, Huanchen Liu, Ji-Yuan Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Liu, Jiyuan/AAH-1579-2020; Jimenez-Izal, ELISA/AAI-9021-2020 

Liu, Jiyuan/0000-0001-7905-6282; Jimenez-Izal, Elisa/0000-0003-1127-2100; Zhai, Huanchen/0000-0003-0086-0388},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN503,

title = {Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO},

author = {I. A. Popov and E. Jimenez-Izal and A. N. Alexandrova and A. I. Boldyrev},

url = {<Go to ISI>://WOS:000435020300037},

doi = {10.1021/acs.jpcc.8b03118},

issn = {1932-7447},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Physical Chemistry C},

volume = {122},

number = {22},

pages = {11933-11937},

note = {Popov, Ivan A. Jimenez-Izal, Elisa Alexandrova, Anastassia N. Boldyrev, Alexander I. 

Jimenez-Izal, ELISA/AAI-9021-2020; Jimenez-Izal, Elisa/AAB-1990-2019; Boldyrev, Alexander I./C-5940-2009; Popov, Ivan A/C-5294-2016 

Boldyrev, Alexander I./0000-0002-8277-3669; Popov, Ivan A/0000-0003-2663-3685; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1932-7455},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN504,

title = {Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can},

author = {J. C. Thomas and D. P. Goronzy and A. C. Serino and H. S. Auluck and O. R. Irving and E. Jimenez-Izal and J. M. Deirmenjian and J. Machacek and P. Sautet and A. N. Alexandrova and T. Base and P. S. Weiss},

url = {<Go to ISI>://WOS:000428972600014},

doi = {10.1021/acsnano.7b09011},

issn = {1936-0851},

year  = {2018},

date = {2018-01-01},

journal = {Acs Nano},

volume = {12},

number = {3},

pages = {2211-2221},

note = {Thomas, John C. Goronzy, Dominic P. Serino, Andrew C. Auluck, Harsharn S. Irving, Olivia R. Jimenez-Izal, Elisa Deirmenjian, Jacqueline M. Machacek, Jan Sautet, Philippe Alexandrova, Anastassia N. Base, Tomas Weiss, Paul S. 

Serino, Andrew/A-6308-2017; Weiss, Paul S/A-2575-2011; Sautet, Philippe/G-3710-2014; Jimenez-Izal, Elisa/AAB-1990-2019; Weiss, Paul/P-8016-2019; Macháček, Jan/G-1276-2014; Jimenez-Izal, ELISA/AAI-9021-2020 

Serino, Andrew/0000-0003-2767-1026; Weiss, Paul S/0000-0001-5527-6248; Sautet, Philippe/0000-0002-8444-3348; Weiss, Paul/0000-0001-5527-6248; Macháček, Jan/0000-0003-4723-0789; Deirmenjian, Jacqueline/0000-0003-0562-2151; Jimenez-Izal, Elisa/0000-0003-1127-2100; Thomas, John/0000-0002-2151-7725 

1936-086x},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN506,

title = {Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity},

author = {Z. H. Cui and E. Jimenez-Izal and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000396975600021},

doi = {10.1021/acs.jpclett.7b00275},

issn = {1948-7185},

year  = {2017},

date = {2017-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {8},

number = {6},

pages = {1224-1228},

note = {Cui, Zhi-Hao Jimenez-Izal, Elisa Alexandrova, Anastassia N. 

Jimenez-Izal, ELISA/AAI-9021-2020; Cui, Zhi-Hao/ABH-2055-2020; Jimenez-Izal, Elisa/AAB-1990-2019 

Cui, Zhi-Hao/0000-0002-7389-4063; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN507,

title = {Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N},

author = {E. Jimenez-Izal and M. Saeys and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000384626800058},

doi = {10.1021/acs.jpcc.6b07612},

issn = {1932-7447},

year  = {2016},

date = {2016-01-01},

journal = {Journal of Physical Chemistry C},

volume = {120},

number = {38},

pages = {21685-21690},

note = {Jimenez-Izal, Elisa Saeys, Mark Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Jimenez-Izal, ELISA/AAI-9021-2020 

Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {MatCat-KT},

pubstate = {published},

tppubtype = {article}

}