Oxygen vacancy formation characteristics in the bulk and across different surface terminations of La(1−x)SrxFe(1−y)CoyO(3−δ) perovskite oxides for CO2 conversion

Debtanu Maiti, Yolanda A. Daza, Matthew M. Yung, John N. Kuhn and Venkat R. Bhethanabotla

J. Mater. Chem. A, 2016, 4, 5137
DOI: 10.1039/C5TA10284G

IR spectroscopic investigations of chemical and photochemical reactions on metal oxides: bridging the materials gap

Yuemin Wang and Christof Wöll

Chem. Soc. Rev., 2017, 46, 1875
DOI: 10.1039/C6CS00914J

Coexistence of ferroelectricity and altermagnetism in wurtzite vanadium oxide: a first-principles study

Abid Zaman, Salhah Hamed Alrefaee, Hifsa Shahid, Tatyana Orlova, Aeshah Alrubayyi, Reem Alreshidi, Vineet Tirth and Ali Algahtani

RSC Adv., 2026, 16, 4204
DOI: 10.1039/D5RA08930A

Evolution of Ce4+ Lewis acidity during dehydroxylation of ceria nanoparticles with different morphology: An integrated FTIR, DFT and HRTEM study

Kristina K. Chakarova, Videlina R. Zdravkova, Bayan S. Karapenchev, Diana D. Nihtianova, Elena Z. Ivanova, Hristiyan A. Aleksandrov, Iskra Z. Koleva, Dimitar A. Panayotov, Mihail Y. Mihaylov, Georgi N. Vayssilov and Konstantin I. Hadjiivanov

Journal of Catalysis, 2024, 433, 115463
DOI: 10.1016/j.jcat.2024.115463

Oxygen vacancies role in thermally driven and photon driven catalytic reactions

Hicham Idriss

Chem Catalysis, 2022, 2, 1549
DOI: 10.1016/j.checat.2022.05.022

Methanol adsorption on monocrystalline ceria surfaces

Chengwu Yang, Fabian Bebensee, Alexei Nefedov, Christof Wöll, Thomas Kropp, Leonid Komissarov, Christopher Penschke, Robin Moerer, Joachim Paier and Joachim Sauer

Journal of Catalysis, 2016, 336, 116
DOI: 10.1016/j.jcat.2016.01.003

IR spectroscopy applied to metal oxide surfaces: adsorbate vibrations and beyond

Chengwu Yang and Christof Wöll

Advances in Physics: X, 2017, 2, 373
DOI: 10.1080/23746149.2017.1296372

Enhanced Hydrogen Adsorption on In2O3(111) via Oxygen Vacancy Engineering

Yishui Ding, Jie Chen, Haihong Zheng, Yalong Jiang, Linbo Li, Xiangrui Geng, Xu Lian, Lu Yang, Ziqi Zhang, Kelvin Hongliang Zhang, Hexing Li, JianQiang Zhong and Wei Chen

Precision Chemistry, 2025, 3, 337
DOI: 10.1021/prechem.5c00005

Surface Refaceting Mechanism on Cubic Ceria

Chengwu Yang, Marçal Capdevila-Cortada, Chunyan Dong, Yan Zhou, Junjun Wang, Xiaojuan Yu, Alexei Nefedov, Stefan Heißler, Núria López, Wenjie Shen, Christof Wöll and Yuemin Wang

J. Phys. Chem. Lett., 2020, 11, 7925
DOI: 10.1021/acs.jpclett.0c02409

Oberflächenfacettierung und Rekonstruktion von Ceroxid‐ Nanopartikeln

Chengwu Yang, Xiaojuan Yu, Stefan Heißler, Alexei Nefedov, Sara Colussi, Jordi Llorca, Alessandro Trovarelli, Yuemin Wang and Christof Wöll

Angewandte Chemie, 2017, 129, 382
DOI: 10.1002/ange.201609179

IR-spectroscopy of CO adsorption on mixed-terminated ZnO surfaces

Maria Buchholz, Xiaojuan Yu, Chengwu Yang, Stefan Heißler, Alexei Nefedov, Yuemin Wang and Christof Wöll

Surface Science, 2016, 652, 247
DOI: 10.1016/j.susc.2015.12.029

Thermodynamic properties of hercynite (FeAl2O4) for thermochemical water splitting applications: A first-principles approach

Harsha Verma, Manwendra K. Tripathi and Mohan L. Verma

Journal of Solid State Chemistry, 2024, 339, 124928
DOI: 10.1016/j.jssc.2024.124928

Probing the Local Coordination Environment of Mononuclear Pd Ions Supported on Ceria Using CO Adsorption Infrared Vibrational Spectroscopy

Nicholas C. Nelson, Julia Nguyen, Zdenek Dohnalek and Micah P. Prange

J. Phys. Chem. C, 2024, 128, 18119
DOI: 10.1021/acs.jpcc.4c05702

Catalytic hydrolysis of COS over CeO 2 (110) surface: A density functional theory study

Xin Song, Ping Ning, Chi Wang, Kai Li, Lihong Tang and Xin Sun

Applied Surface Science, 2017, 414, 345
DOI: 10.1016/j.apsusc.2017.04.119

Bridging the Pressure and Materials Gap in Heterogeneous Catalysis: A Combined UHV, In Situ, and Operando Study Using Infrared Spectroscopy

Lachlan Caulfield, Eric Sauter, Hicham Idriss, Yuemin Wang and Christof Wöll

J. Phys. Chem. C, 2023, 127, 14023
DOI: 10.1021/acs.jpcc.3c03567

O2‐Aktivierung an Cerdioxid‐Katalysatoren – Zur Bedeutung der kristallographischen Orientierung des Substrats

Chengwu Yang, Xiaojuan Yu, Stefan Heißler, Peter G. Weidler, Alexei Nefedov, Yuemin Wang, Christof Wöll, Thomas Kropp, Joachim Paier and Joachim Sauer

Angewandte Chemie, 2017, 129, 16618
DOI: 10.1002/ange.201709199

Vibrational Properties of CO Adsorbed on Au Single Atom Catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) Surfaces: A DFT Study

Ho Viet Thang, Farahnaz Maleki, Sergio Tosoni and Gianfranco Pacchioni

Top Catal, 2022, 65, 1573
DOI: 10.1007/s11244-021-01514-0

N2O Adsorption and Photochemistry on Ceria Surfaces

Chengwu Yang, Yunjun Cao, Philipp N. Plessow, Jia Wang, Alexei Nefedov, Stefan Heissler, Felix Studt, Yuemin Wang, Hicham Idriss, Thomas G. Mayerhöfer and Christof Wöll

J. Phys. Chem. C, 2022, 126, 2253
DOI: 10.1021/acs.jpcc.1c10181

CO adsorption on CeO2(111): A CCSD(T) benchmark study using an embedded-cluster model

Juana Vázquez Quesada, Sarah Bernart, Felix Studt, Yuemin Wang and Karin Fink

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0231189

Role of dopant in the formation of reactive oxygen species and oxidation catalysis on CeO2(1 1 1)

Md. Saeedur Rahman and Ye Xu

Journal of Catalysis, 2024, 429, 115266
DOI: 10.1016/j.jcat.2023.115266

Low-Temperature Dissociation of CO2 on a Ni/CeO2(111)/Ru(0001) Model Catalyst

Dandan Kong, Junfa Zhu and Karl-Heinz Ernst

J. Phys. Chem. C, 2016, 120, 5980
DOI: 10.1021/acs.jpcc.5b10338

Spectroscopic insights into gold-cerium oxidation states influencing catalytic activity and selectivity in CeO2-supported gold during CO-PROX reaction

T.A. Zepeda, J.A. Hernández-Maldonado, Gustavo A. Fuentes, J.C. Fierro-Gonzalez and S.A. Gómez

Molecular Catalysis, 2024, 552, 113693
DOI: 10.1016/j.mcat.2023.113693

Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Pablo G. Lustemberg, Chengwu Yang, Yuemin Wang, Christof Wöll and M. Verónica Ganduglia-Pirovano

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0153745

Infrared Reflection-Absorption Spectroscopy (IRRAS) applied to oxides: Ceria as a case study

Chengwu Yang and Christof Wöll

Surface Science, 2024, 749, 122550
DOI: 10.1016/j.susc.2024.122550

Structural Analysis of Rh–Pd/CeO2 Catalysts Under Reductive Conditions: An X-ray Investigation

M. S. Scott, G. I. N. Waterhouse, K. Kato, S. L. Y. Chang, H. Idriss and T. Söhnel

Top Catal, 2015, 58, 123
DOI: 10.1007/s11244-014-0351-z

Structure of the catalytically active copper–ceria interfacial perimeter

Aling Chen, Xiaojuan Yu, Yan Zhou, Shu Miao, Yong Li, Sebastian Kuld, Jens Sehested, Jingyue Liu, Toshihiro Aoki, Song Hong, Matteo Farnesi Camellone, Stefano Fabris, Jing Ning, Chuanchuan Jin, Chengwu Yang, Alexei Nefedov, Christof Wöll, Yuemin Wang and Wenjie Shen

Nat Catal, 2019, 2, 334
DOI: 10.1038/s41929-019-0226-6

Electronic and geometric factors affecting oxygen vacancy formation on CeO2(111) surfaces: A first-principles study from trivalent metal doping cases

Qian Gao, Jialei Hao, Yuhao Qiu, Shuanglin Hu and Zhenpeng Hu

Applied Surface Science, 2019, 497, 143732
DOI: 10.1016/j.apsusc.2019.143732

Struktur und chemische Reaktivität von Yttrium‐stabilisierten ZrO2‐Oberflächen: Zur Bedeutung für die Wassergas‐Shift‐Reaktion

Shuang Chen, Philipp N. Pleßow, Zairan Yu, Eric Sauter, Lachlan Caulfield, Alexei Nefedov, Felix Studt, Yuemin Wang and Christof Wöll

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202404775

Performance Prediction of Perovskite-Catalyzed CO2 Decomposition Based on Machine-Learning Method

Jiayi Chen, Kun Wang, Huaqing Xie, Kerong Ma and Kunlun Li

Energies, 2026, 19, 1388
DOI: 10.3390/en19061388

Probing surface defects of ZnO using formaldehyde

Yunjun Cao, Jie Luo, Wugen Huang, Yunjian Ling, Junfa Zhu, Wei-Xue Li, Fan Yang and Xinhe Bao

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/1.5138372

Structure and Chemical Reactivity of Y‐Stabilized ZrO2 Surfaces: Importance for the Water‐Gas Shift Reaction

Shuang Chen, Philipp N. Pleßow, Zairan Yu, Eric Sauter, Lachlan Caulfield, Alexei Nefedov, Felix Studt, Yuemin Wang and Christof Wöll

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202404775

Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods

Pablo G. Lustemberg, Philipp N. Plessow, Yuemin Wang, Chengwu Yang, Alexei Nefedov, Felix Studt, Christof Wöll and M. Verónica Ganduglia-Pirovano

Phys. Rev. Lett., 2020, 125
DOI: 10.1103/PhysRevLett.125.256101

Highly dispersed ruthenium atomic-cluster adjacent to CeO2 oxygen vacancy as an active catalyst for ammonia decomposition

Tae Oh Son, Jae Min Park and Do Heui Kim

Catalysis Today, 2026, 461, 115528
DOI: 10.1016/j.cattod.2025.115528

Surface characterization of cerium oxide catalysts using deep learning with infrared spectroscopy of CO

H.-Y. Yu, B. Muthiah, S.-C. Li, W.-Y. Yu and Y.-P. Li

Materials Today Sustainability, 2023, 24, 100534
DOI: 10.1016/j.mtsust.2023.100534

A Multitechnique Study of CO Adsorption on the TiO2 Anatase (101) Surface

Martin Setvin, Maria Buchholz, Weiyi Hou, Cui Zhang, Bernhard Stöger, Jan Hulva, Thomas Simschitz, Xiao Shi, Jiri Pavelec, Gareth S. Parkinson, Mingchun Xu, Yuemin Wang, Michael Schmid, Christof Wöll, Annabella Selloni and Ulrike Diebold

J. Phys. Chem. C, 2015, 119, 21044
DOI: 10.1021/acs.jpcc.5b07999

CO2 adsorption on the pristine and reduced CeO2 (111) surface: Geometries and vibrational spectra by first principles simulations

Noah Baumann, Jinggang Lan and Marcella Iannuzzi

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0042435

Surface Structure and Chemistry of CeO2 Powder Catalysts Determined by Surface-Ligand Infrared Spectroscopy (SLIR)

Chengwu Yang, Hicham Idriss, Yuemin Wang and Christof Wöll

Acc. Chem. Res., 2024, 57, 3316
DOI: 10.1021/acs.accounts.4c00529

The weakly bound CO molecule adsorbed on the low-index CeO2 surfaces: A case for a CCSD(T) benchmark study using an embedded-cluster model

Juana Vázquez Quesada

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0292423

Comment on “surface characterization of cerium oxide catalysts using deep learning with infrared spectroscopy of CO”

M. Verónica Ganduglia-Pirovano, Arturo Martínez-Arias, Shuang Chen, Yuemin Wang and Pablo G. Lustemberg

Materials Today Sustainability, 2024, 26, 100783
DOI: 10.1016/j.mtsust.2024.100783

Ru Dispersed on Oxygen-Defect-Rich CeO2 Nanorods for Ammonia Decomposition

Baoshan Teng, Chunhui Ma, Jiayu Chen, Yunlai Zhang, Baohuan Wei, Maohai Sang, Hui Wang and Yuhan Sun

ACS Appl. Nano Mater., 2024, 7, 15012
DOI: 10.1021/acsanm.4c01416

FTIR study of low-temperature CO adsorption on reduced ceria nanoparticles with different morphology: A comparison with oxidized samples

Kristina K. Chakarova, Bayan S. Karapenchev, Nikola L. Drenchev, Elena Z. Ivanova, Hristiyan A. Aleksandrov, Dimitar A. Panayotov, Mihail Y. Mihaylov, Georgi N. Vayssilov and Konstantin I. Hadjiivanov

Journal of Catalysis, 2025, 443, 115986
DOI: 10.1016/j.jcat.2025.115986

Mechanism of the Periodic Unsteady-State Water–Gas Shift Reaction on Highly Dispersed Cu-Loaded CeO2 Catalysts

Ningqiang Zhang, Shinta Miyazaki, Yucheng Qian, Yuan Jing, Takashi Toyao and Ken-ichi Shimizu

ACS Catal., 2023, 13, 8503
DOI: 10.1021/acscatal.3c02240

Surface Faceting and Reconstruction of Ceria Nanoparticles

Chengwu Yang, Xiaojuan Yu, Stefan Heißler, Alexei Nefedov, Sara Colussi, Jordi Llorca, Alessandro Trovarelli, Yuemin Wang and Christof Wöll

Angew Chem Int Ed, 2017, 56, 375
DOI: 10.1002/anie.201609179

Structural Evolution of α-Fe2O3(0001) Surfaces Under Reduction Conditions Monitored by Infrared Spectroscopy

Ludger Schöttner, Alexei Nefedov, Chengwu Yang, Stefan Heissler, Yuemin Wang and Christof Wöll

Front. Chem., 2019, 7
DOI: 10.3389/fchem.2019.00451

Tailoring Cu–CeO₂ catalysts to elucidate the morphology–activity relationship in low-temperature water–gas shift reaction

Liping Du, Limo He, Song Hu, Sheng Su, Yi Wang, Long Jiang, Jun Xu, Kai Xu and Jun Xiang

Journal of Colloid and Interface Science, 2026, 704, 139458
DOI: 10.1016/j.jcis.2025.139458

Infrared reflection absorption spectroscopy and temperature-programmed desorption studies of CO adsorption on Ni/CeO2(111) thin films: The role of the ceria support

Erik W. Peterson, Huanru Wang, Zongyuan Liu, Tasnim Ara, Sanjaya D. Senanayake, Jose A. Rodriguez and Jing Zhou

Journal of Vacuum Science & Technology A, 2022, 40
DOI: 10.1116/6.0001409

Structure and Chemical Properties of Oxide Nanoparticles Determined by Surface-Ligand IR Spectroscopy

Christof Wöll

ACS Catal., 2020, 10, 168
DOI: 10.1021/acscatal.9b04016

Combined role of Ce promotion and TiO2 support improves CO2 hydrogenation to methanol on Cu catalysts: Interplay between structure and kinetics

Tomás Vergara, Daviel Gómez, Bruno Lacerda de Oliveira Campos, Karla Herrera Delgado, Patricia Concepción, Romel Jiménez and Alejandro Karelovic

Journal of Catalysis, 2023, 426, 200
DOI: 10.1016/j.jcat.2023.07.017

In Situ Visualization and Mechanistic Understandings on Facet-Dependent Atomic Redispersion of Platinum on CeO2

Lei Zhang, Yiming Niu, Yinghui Pu, Yongzhao Wang, Shaoming Dong, Yuefeng Liu, Bingsen Zhang and Zhong-Wen Liu

Nano Lett., 2023, 23, 11999
DOI: 10.1021/acs.nanolett.3c04008

O2 Activation on Ceria Catalysts—The Importance of Substrate Crystallographic Orientation

Chengwu Yang, Xiaojuan Yu, Stefan Heißler, Peter G. Weidler, Alexei Nefedov, Yuemin Wang, Christof Wöll, Thomas Kropp, Joachim Paier and Joachim Sauer

Angew Chem Int Ed, 2017, 56, 16399
DOI: 10.1002/anie.201709199

Surface chemistry and catalysis of oxide model catalysts from single crystals to nanocrystals

Shilong Chen, Feng Xiong and Weixin Huang

Surface Science Reports, 2019, 74, 100471
DOI: 10.1016/j.surfrep.2019.100471

Elucidating Active CO–Au Species on Au/CeO2(111): A Combined Modulation Excitation DRIFTS and Density Functional Theory Study

Jakob Weyel, Marc Ziemba and Christian Hess

Top Catal, 2022, 65, 779
DOI: 10.1007/s11244-022-01599-1

Dynamic control and quantification of active sites on ceria for CO activation and hydrogenation

Weipeng Shao, Yi Zhang, Zhiwen Zhou, Na Li, Feng Jiao, Yunjian Ling, Yangsheng Li, Zeyu Zhou, Yunjun Cao, Zhi Liu, Xiulian Pan, Qiang Fu, Christof Wöll, Ping Liu, Xinhe Bao and Fan Yang

Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-53948-1

In situ/operando spectroscopic evidence on associative redox mechanism for periodic unsteady-state water–gas shift reaction on Au/CeO2 catalyst

Ningqiang Zhang, Lingcong Li, Yuan Jing, Yucheng Qian, Duotian Chen, Nobutaka Maeda, Toru Murayama, Takashi Toyao and Ken-ichi Shimizu

Journal of Catalysis, 2024, 433, 115500
DOI: 10.1016/j.jcat.2024.115500

Selective reduction in epitaxial SrFe0.5Co0.5O2.5 and its reversibility

Joonhyuk Lee, Yu-Seong Seo, Krishna Chaitanya Pitike, Gowoon Kim, Sangkyun Ryu, Hyeyun Chung, Su Ryang Park, Sangmoon Yoon, Younghak Kim, Valentino R. Cooper, Hiromichi Ohta, Jinhyung Cho and Hyoungjeen Jeen

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-62612-1

Tracking Facet-Dependent Surface Transformations of Ceria Nanoparticles from UHV to Ambient Pressure via Infrared Spectroscopy

Lachlan Caulfield, Zairan Yu, Yue Gu, Chengwu Yang, Simon Falkner, Peter Weidler, Matthias Schwotzer, Claus Feldmann, Yuemin Wang and Christof Wöll

J. Phys. Chem. C, 2025
DOI: 10.1021/acs.jpcc.5c04507

Identification of single-atom active sites in CO oxidation over oxide-supported Au catalysts

Christian Schilling, Marc Ziemba, Christian Hess and M. Verónica Ganduglia-Pirovano

Journal of Catalysis, 2020, 383, 264
DOI: 10.1016/j.jcat.2020.01.022