Role of MoOx/Ni(111) interfacial sites in direct deoxygenation of phenol toward benzene

Bowen Wu, Liwen Li, Hua Wang, Jinyu Han, Xinli Zhu and Qingfeng Ge

Catal. Sci. Technol., 2023, 13, 2201
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Promoting hydrogen absorption of liquid organic hydrogen carriers by solid metal hydrides

Yong Wu, Hongen Yu, Yanru Guo, Yuxuan Zhang, Xiaojing Jiang, Bingxue Sun, Kai Fu, Jun Chen, Yue Qi, Jie Zheng and Xingguo Li

J. Mater. Chem. A, 2019, 7, 16677
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Exploring the performance of dual-atom Pd2 catalysts for benzene hydrogenation and cyclohexane dehydrogenation: A DFT and microkinetic modeling study

Bunrat Tharat, Cheng-Te Tsai, Suwit Suthirakun and Cheng-chau Chiu

Journal of Catalysis, 2025, 449, 116214
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Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts

Céline Chizallet

ACS Catal., 2020, 10, 5579
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First principle study of chain termination reactions during Fischer-Tropsch Synthesis on χ -Fe 5 C 2 (010)

José G. Rivera de la Cruz, Maarten K. Sabbe and Marie-Françoise Reyniers

Molecular Catalysis, 2018, 453, 55
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Multiscale Approach to the Dissociative Adsorption of Oxygen on a Highly Dispersed Platinum Supported on γ-Al2O3

Alexis Sangnier, Mickaël Matrat, André Nicolle, Christophe Dujardin and Céline Chizallet

J. Phys. Chem. C, 2018, 122, 26974
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Non-Faradaic Promotion of Ethylene Hydrogenation under Oscillating Potentials

Chia Wei Lim, Max J. Hülsey and Ning Yan

JACS Au, 2021, 1, 536
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Direct coupling of microkinetic and reactor models using neural networks

Bart Klumpers, Tim Luijten, Stijn Gerritse, Emiel Hensen and Ivo Filot

Chemical Engineering Journal, 2023, 475, 145538
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Coverage-Dependent Adsorption of Phenol on Pt(111) from First Principles

Neeru Chaudhary, Alyssa Hensley, Greg Collinge, Yong Wang and Jean-Sabin McEwen

J. Phys. Chem. C, 2020, 124, 356
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Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Isaiah Barth, James Akinola, Jonathan Lee, Oliver Y. Gutiérrez, Udishnu Sanyal, Nirala Singh and Bryan R. Goldsmith

The Journal of Chemical Physics, 2022, 156
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Microkinetic Modeling: A Tool for Rational Catalyst Design

Ali Hussain Motagamwala and James A. Dumesic

Chem. Rev., 2021, 121, 1049
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Machine learning in solid heterogeneous catalysis: Recent developments, challenges and perspectives

Yani Guan, Donovan Chaffart, Guihua Liu, Zhaoyang Tan, Dongsheng Zhang, Yanji Wang, Jingde Li and Luis Ricardez-Sandoval

Chemical Engineering Science, 2022, 248, 117224
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Rhenium-promoted selective CO2 methanation on Ni-based catalyst

Hongjuan Yuan, Xinli Zhu, Jinyu Han, Hua Wang and Qingfeng Ge

Journal of CO2 Utilization, 2018, 26, 8
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Dynamic Microkinetic Modeling for Heterogeneously Catalyzed Hydrogenation Reactions: a Coverage-Oriented View

Runcong Liu

ACS Omega, 2021, 6, 29432
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Lateral Interactions of Dynamic Adlayer Structures from Artificial Neural Networks

Bart Klumpers, Emiel J.M. Hensen and Ivo A.W. Filot

J. Phys. Chem. C, 2022, 126, 5529
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On the Conceptualization of the Active Site in Selective Oxidation over a Multimetal Oxide Catalyst: From Atomistic to Black-Box Approximation

José F. Durán-Pérez, José G. Rivera de la Cruz, Martín Purino, Julio C. García-Martínez and Carlos O. Castillo-Araiza

Catalysts, 2025, 15, 144
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First-principles based microkinetic modeling of transient kinetics of CO hydrogenation on cobalt catalysts

Bart Zijlstra, Robin J.P. Broos, Wei Chen, Ivo A.W. Filot and Emiel J.M. Hensen

Catalysis Today, 2020, 342, 131
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Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of n-Heptane Hydroconversion in a Large-Pore Zeolite

Jean-Marc Schweitzer, Jérôme Rey, Charles Bignaud, Tomáš Bučko, Pascal Raybaud, Maïlys Moscovici-Mirande, Frédéric Portejoie, Christophe James, Christophe Bouchy and Céline Chizallet

ACS Catal., 2022, 12, 1068
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Unraveling the facet dependent activity and surface reactive species in ketonization of acetic acid on CeO2(111) and (110)

Jiayu Zhao, Hu Ding, Jia Wang, Man Wu, Xinli Zhu and Qingfeng Ge

The Journal of Chemical Physics, 2025, 163
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Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context

Céline Chizallet

Top Catal, 2022, 65, 69
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Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface

Keju Sun, Xin Song, Xianfeng Hao, Hai-Yan Su and Yuanhui Xu

Theor Chem Acc, 2020, 139
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Neural-network analysis of CO adlayer structures and lateral interactions on transition metal surfaces

Bart Klumpers, Emiel J M Hensen and Ivo A W Filot

AI Sci., 2026, 2, 025001
DOI: 10.1088/3050-287X/ae531b

Multiscale analysis of the M1 MoVNbTeO catalyst for ethylene production via selective ethane oxidation: From atomistic calculations to the industrial reactor

José G. Rivera, Martin A. Purino, José F. Durán, Carlos Alvarado, Alberto Hernandez, Maarten K. Sabbe and Carlos O. Castillo-Araiza

Chemical Engineering Journal, 2025, 506, 159252
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In Situ Selective Site-Blocking Dictates Benzene Partial Hydrogenation to Cyclohexene on Zn-Promoted Ru-Based Catalysts

Zheng-Yang Hu, Zi-Zhan He, Lin Chen, Cheng Shang and Zhi-Pan Liu

ACS Catal., 2025, 15, 7015
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Hydrogenation kinetic of alkenes and aromatics over NiMo hydrotreatment catalysts

Wenbo Li, Xinyao Fu, Weiming Zhai, Xingyang Huang, Wenbin Chen, Chen Zhang, Wei Zhang, Cuiqing Li, Yong Luo, Feng Liu and Mingfeng Li

Chinese Journal of Chemical Engineering, 2025, 79, 11
DOI: 10.1016/j.cjche.2024.10.036

Theoretical Study on the Effect of Pd/Zn Ratio on Benzene Hydrogenation Catalytic Activity and Selectivity

Yuke Cui, Ning Wang, Jingli Han, Zhiyuan Wang, Meng Zhang, Zhikun Peng, Zhongyi Liu, Francesc Illas and Yongpeng Yang

Catalysts, 2025, 15, 57
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Toluene hydrogenation on Pt nanoparticles: Site-ensemble requirements and inverse temperature effects on rates

Ari F. Fischer

Journal of Catalysis, 2026, 454, 116574
DOI: 10.1016/j.jcat.2025.116574