Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation

Norge C. Hernández, Ricardo Grau-Crespo, Nora H. de Leeuw and Javier Fdez. Sanz

Phys. Chem. Chem. Phys., 2009, 11, 5246
DOI: 10.1039/b820373c

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)

María Marta Branda, Norberto J. Castellani, Ricardo Grau-Crespo, Nora H. de Leeuw, Norge C. Hernandez, Javier F. Sanz, Konstantin M. Neyman and Francesc Illas

The Journal of Chemical Physics, 2009, 131
DOI: 10.1063/1.3216102

Enhanced Adhesion Energy at Oxide/Ag Interfaces for Low-Emissivity Glasses: Theoretical Insight into Doping and Vacancy Effects

David Cornil, Nicolas Rivolta, Virginie Mercier, Hughes Wiame, David Beljonne and Jérôme Cornil

ACS Appl. Mater. Interfaces, 2020, 12, 40838
DOI: 10.1021/acsami.0c07579

Selective Hydrogenolysis of 5‐Hydroxymethylfurfural to 2‐Hexanol over Au/ZrO2 Catalysts

Xiaohong Hu, Zhijian Li, Haiyong Wang, Haosheng Xin, Song Li, Chenguang Wang, Longlong Ma and Qiying Liu

ChemSusChem, 2022, 15
DOI: 10.1002/cssc.202200092

Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface

Hasani R. Chauke, Phathutshedzo Murovhi, Phuti E. Ngoepe, Nora H. de Leeuw and Ricardo Grau-Crespo

J. Phys. Chem. C, 2010, 114, 15403
DOI: 10.1021/jp103181q

Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface

A. Cadi‐Essadek, A. Roldan and N. H. de Leeuw

Fuel Cells, 2017, 17, 125
DOI: 10.1002/fuce.201600044

Hollow‐Fiber‐Supported Gold and Zirconium‐Doped Faujasite Catalytic Membranes for Hydrogen Purification

Feng Zhu, Li Peng, Xun Yao, Yuting Zhang, Chun Zhang and Xuehong Gu

Energy Tech, 2017, 5, 2283
DOI: 10.1002/ente.201700331

Phase separation and surface segregation in ceria–zirconia solid solutions

Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad and Umesh V. Waghmare

Proc. R. Soc. A., 2011, 467, 1925
DOI: 10.1098/rspa.2010.0512

Introducing k-point parallelism into VASP

Asimina Maniopoulou, Erlend R.M. Davidson, Ricardo Grau-Crespo, Aron Walsh, Ian J. Bush, C. Richard A. Catlow and Scott M. Woodley

Computer Physics Communications, 2012, 183, 1696
DOI: 10.1016/j.cpc.2012.03.009

Selective gas phase hydrogenation of p-nitrobenzonitrile to p-aminobenzonitrile over zirconia supported gold

Xiaodong Wang, Yufen Hao and Mark A. Keane

Applied Catalysis A: General, 2016, 510, 171
DOI: 10.1016/j.apcata.2015.11.030

Ni Deposition on Yttria-Stabilized ZrO2(111) Surfaces: A Density Functional Theory Study

Abdelaziz Cadi-Essadek, Alberto Roldan and Nora H. de Leeuw

J. Phys. Chem. C, 2015, 119, 6581
DOI: 10.1021/jp512594j

New mechanistic pathways for CO oxidation catalyzed by single-atom catalysts: Supported and doped Au1/ThO2

Bo Long, Yan Tang and Jun Li

Nano Res., 2016, 9, 3868
DOI: 10.1007/s12274-016-1256-x

Advanced thermal barrier nanocoating using gold-stabilized tetragonal zirconia on alumina for rocket propellant tank systems

G.R. Khan and L. Mohi Ud Din

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 726, 138024
DOI: 10.1016/j.colsurfa.2025.138024