Publications from ERA Chair project

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"Mechanism of Catalytic CO2 Hydrogenation to Methane and Methanol Using a Bimetallic Cu3Pd Cluster at a Zirconia Support", A. Mravak, S. Vajda, Vlasta Bonačić-Koutecký, J. Phys. Chem. C, 126, 18306-18312 (2022), DOI: 10.1021/acs.jpcc.2c04921, link,
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Open access

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"Oxidative dehydrogenation of cyclohexene on atomically precise subnanometer Cu4-nPdn (0≤n≤4) tetramer clusters: The effect of cluster composition and support on performance", J. Jašík, S. Valtera, M. Vaidulych, M. Bunian, Y. Lei, A. Halder, H. Tarábková, M. Jindra, L. Kavan, O. Frank, S. Bartling and S. Vajda, Faraday Discuss. (2022), Advance Article, DOI: 10.1039/D2FD00108J, link

Open access

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"Hydrogenation of CO2 on Nanostructured Cu/FeOx Catalysts: The Effect of Morphology and Cu Load on Selectivity", K. Simkovičová, M. I. Qadir, N. Žilková, J. E. Olszówka, P. Sialini, L. Kvítek, and Š. Vajda, Catalysts, 12, 516 (2022), DOI: 10.3390/catal12050516, link

Open access



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"Exploring the Materials Space in the Smallest Particle Size Range: From Heterogeneous Catalysis to Electrocatalysis and Photocatalysis", J. Jašík, A. Fortunelli and Š. Vajda, Phys. Chem. Chem. Phys., 24, 12083-12115 (2022), DOI: 10.1039/D1CP05677H, 2022 PCCP HOT Article and PCCP Perspectives, Inside Back Cover, link

Open access



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“Atom by Atom Built Subnanometer Copper Cluster Catalyst for the Highly Selective Oxidative Dehydrogenation of Cyclohexene”, S. Valtera,  J. Jašík,  M. Vaidulych,  J. E. Olszówka,  M. Zlámalová,  H. Tarábková,  L. Kavan, and  Š. Vajda, J. Chem. Phys., 156, 114302 (2022), DOI: 10.1063/5.0065350, link

Open access





“Probing Active Sites in CuxPdy Cluster Catalysts by Machine Learning-Assisted X ray Absorption Spectroscopy”,  Y. Liu, A. Halder, S. Seifert, N. Marcella, S. Vajda, and A. I. Frenkel, ACS Appl. Mater. Interfaces, 13, 53363-53374 (2021)  DOI: 10.1021/acsami.1c06714, link 12_TOC


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“CO2 Methanation on Cu-Cluster Decorated Zirconia Supports with
Different Morphology: A Combined Experimental In Situ GIXANES/
GISAXS, Ex Situ XPS and Theoretical DFT Study”, A. Halder, C. Lenardi, J. Timoshenko, A. Mravak, B. Yang, L. K. Kolipaka, C. Piazzoni, S. Seifert, V. Bonačić-Koutecký, A. I. Frenkel, P. Milani, S. Vajda, ACS Catal, 11, 6210-6224 (2021), DOI: 10.1021/acscatal.0c05029, link




“Use of an optofluidic microreactor and Cu nanoparticles synthesized in ionic liquid and embedded in TiO2 for an efficient photoreduction of CO2 to methanol”, J. Albo, M. I. Qadir, M. Samperi, J. Alves Fernandes, I. Pedro and J. Dupont, Chemical Engineering Journal, 404, 126643, (2021), DOI:10.1016/j.cej.2020.126643, link



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“Reverse Semi‐Combustion Driven by Titanium Dioxide‐Ionic Liquid Hybrid Photocatalyst”, M. I. Qadir, M. Zanatta, J. Pinto, I. Vicente, A. Gual, E. Smith, B. A. D. Neto, P. E. N. de Souza, S. Khan, J. Dupont and J. A. Fernandes, ChemSusChem, 13, 1-7 (2020). DOI: 10.1002/cssc.202001717, link,

Open access



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“Fast CO2 hydrogenation to formic acid catalyzed by an Ir(PSiP) pincer hydride in a DMSO/water/ionic liquid solvent system”, R. Webber, M. I. Qadir, E. Sola, M. Martín, E. Suárez and J. Dupont, Catalysis Communications, 146, 106125, (2020), DOI: 10.1016/j.catcom.2020.106125, link TOC 8


Cover 7 “Interpreting operando XANES of Surface-supported Subnanometer Clusters: When Fluxionality, Oxidation State and Size Effect Fight”, B. Zandkarimi, G. Sun, A. Halder, S. Seifert, S. Vajda, P. Sautet, A. Alexandrova, J. Chem. Phys. C, 124, 10057−10066 (2020), DOI:10.1021/acs.jpcc.0c02823, link TOC 7


“Catalytic properties of model supported nanoparticles”, C. T. Campbell, N. Lopez, S. Vajda, J. Chem. Phys., 152, 140401 (2020), DOI: 10.1063/5.0007579, - Special Issue “Catalytic Properties of Model Supported Nanoparticles”, Guest Editors: C. T. Campbell, N. Lopez and S. Vajda, link, Editorial

Open access



“Structural reversibility of Cu doped NU-1000 MOFs under hydrogenation conditions”, A. Halder, S. Lee, B. Yang, M. J. Pellin, S. Vajda, Y. Yang,  Z. Li, O. K. Farha, J. T. Hupp, J. Chem. Phys., 152, 084703 (2020), DOI: 10.1063/1.5130600, link, Featured Paper & Front Cover,

Open access

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“Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics", A. Halder, M.-A. Ha, H. Zhai, B. Yang, M. J. Pellin, S. Seifert, A. N. Alexandrova, S. Vajda, ChemCatChem, 12, 1307-1315 (2020) DOI: 10.1002/cctc.201901795, link , Front Cover,

Open access

Cover 3 “In situ Formed Ir3Li Nanoparticles as Active Cathode Material in Li-Oxygen Batteries”, A. Halder, A. Ngo, X. Luo, H.-H. Wang, J. G. Wen, P. Abbasi, M. Asadi, C. Zhang, D. Miller, D. Zhang, J. Lu, P. C. Redfern, K. C. Lau, R. Amine, R. S. Assary,  Y. J. Lee, A. Salehi-Khojin, S. Vajda, K. Amine, L. A. Curtiss, J. Phys. Chem. A, 123, 10047-10056 (2019) DOI: 10.1021/acs.jpca.9b06875,  link TOC 3


“Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning”, Y. Liu, N. Marcella, J. Timoshenko, A. Halder, B. Yang, L. Kolipaka, M. J. Pellin, S. Seifert, S. Vajda, P. Liu, A. I. Frenkel, J. Chem. Phys., 151, 164201 (2019) DOI: 10.1063/1.5126597, link, Featured Article, 2019 Journal of Chemical Physics Edge Article, Front Cover,

Open access

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Promoted to
- “Top Articles in Surfaces, Interfaces, and Materials” of J. Chem. Phys., link
- Top-10 Science and Technology Achievements of 2019 of Brookhaven National Laboratory: Machine-Learning Analysis of X-ray Data Picks Out Key Catalytic Properties, link


“Dynamic Interplay between Copper Tetramers and Iron Oxide Boosting CO2 Conversion to Methanol and Hydrocarbons under Mild Conditions”, B. Yang, X. Yu, A. Halder,  X. Zhang, X. Zhou, G. J. A. Mannie, E. Tyo, M. J. Pellin, S. Seifert, D. Su, S. Vajda, ACS Sustainable Chem. Eng., 7, 14435−14442 (2019), DOI: 10.1021/acssuschemeng.9b01561, link TOC 1