• Rational screening of single-atom-doped ZnO catalysts for propane dehydrogenation from microkinetic analysis 

  Ma, Fang; Chang, Qing-Yu; Yin, Qiang; Sui, Zhi-Jun; Zhou, Xinggui; Chen, De; Zhu, Yi-An (Journal article; Peer reviewed, 2020)

  Supported single-atom catalysts, which bridge the gap between homogeneous and heterogeneous catalysis, have attained increasing interest because of their unique catalytic properties and behaviors. In this contribution, ...

• Understanding Selectivity in CO2 Hydrogenation to Methanol for MoP Nanoparticle Catalysts Using In Situ Techniques 

  Duyar, Melis S.; Gallo, Alessandro; Regli, Samuel K.; Snider, Jonathan L.; Singh, Joseph A.; Valle, Eduardo; McEnaney, Joshua; Bent, Stacey F.; Rønning, Magnus; Jaramillo, Thomas F (Peer reviewed; Journal article, 2021)

  Molybdenum phosphide (MoP) catalyzes the hydrogenation of CO, CO2 , and their mixtures to methanol, and it is investigated as a high-activity catalyst that overcomes deactivation issues (e.g., formate poisoning) faced by ...

• Core-shell particles of C-doped CdS and graphene: A noble metal-free approach for efficient photocatalytic H2 generation 

  Zubair, Muhammad; Vanhaecke, Estelle Marie M.; Svenum, Ingeborg-Helene; Rønning, Magnus; Yang, Jia (Journal article; Peer reviewed, 2020)

  To achieve efficient photocatalytic H2 generation from water using earth-abundant and cost-effective materials, a simple synthesis method for carbon-doped CdS particles wrapped with graphene (C-doped CdS@G) is reported. ...

• Nitrogen‐Doped Carbon-Assisted One‐pot Tandem Reaction for Vinyl Chloride Production via Ethylene Oxychlorination 

  Ma, Hongfei; Ma, Guoyan; Qi, Yanying; Wang, Yalan; Chen, Qingjun; Rout, Kumar Ranjan; Fuglerud, Terje; Chen, De (Peer reviewed; Journal article, 2020)

  A bifunctional catalyst comprising CuCl2/Al2O3 and nitrogen‐doped carbon was developed for an efficient one‐pot ethylene oxychlorination process to produce vinyl chloride monomer (VCM) up to 76 % yield at 250 °C and under ...

• Effects of Oxygen Mobility in La-Fe-Based Perovskites on the Catalytic Activity and Selectivity of Methane Oxidation 

  Chang, Hui; Bjørgum, Erlend; Mihai, Oana; Yang, Jie; Lein, Hilde Lea; Grande, Tor; Raaen, Steinar; Zhu, Yi-an; Holmen, Anders; Chen, De (Peer reviewed; Journal article, 2020)

  The mechanism and structure requirements of selective and total oxidation of methane in a chemical looping process are both experimentally and theoretically examined on La1–xSrxFeO3−δ (x = 0, 0.2, and 0.5) and La0.5Sr0.5 ...

• Size Dependence of Pt Catalysts for Propane Dehydrogenation: from Atomically Dispersed to Nanoparticles 

  Zhang, Wei; Haizhi, Wang; Jiawei, Jiang; Zhijun, Sui; Yian, Zhu; Chen, De; Xinggui, Zhou (Peer reviewed; Journal article, 2020)

  The structure–performance relationship is a critical fundamental issue in heterogeneous catalysis, and the size-dependent structure sensitivity of catalytic reactions has long been researched in catalysis. Yet it remains ...

• Beyond the Reverse Horiuti–Polanyi Mechanism in Propane Dehydrogenation over Pt Catalysts. 

  Xiao, Lin; Shan, , Y.-L; Sui, Zhi jun; Chen, De; Zhou, Xinggui; Yuan, Wei-kang; Zhu, Yi-an (Peer reviewed; Journal article, 2020)

  The catalytic dehydrogenation of light alkanes over Pt catalysts is generally accepted to follow a reverse Horiuti–Polanyi mechanism. Using a microkinetic analysis in combination with results from density functional theory ...

• Polymer decoration of carbon support to boost Pt-catalyzed hydrogen generation activity and durability 

  Chen, Wenyao; Fu, W.Z.; Chen, Bingxu; Peng, C.; Qian, G.; Chen, De; Duan, Xuezhi; Zhou, Xinggui (Peer reviewed; Journal article, 2020)

  Decorating the catalyst support with organic moieties to integrate multiple functionalities into metal particles offers a unique platform to promote the catalytic performance. Here, we report a mechanism-driven strategy ...

• Plantwide control of an oil production network 

  Jahanshahi, Esmaeil; Krishnamoorthy, Dinesh; Codas Duarte, Andres; Foss, Bjarne Anton; Skogestad, Sigurd (Peer reviewed; Journal article, 2020)

  In this paper, we consider Real-Time Optimization (RTO) and control of an oil production system. We follow a systematic plantwide control procedure. The process consists of two gas-lift oil wells connected to a pipeline-riser ...

• Dual-function catalysis in propane dehydrogenation over Pt-1-Ga2O3 catalyst: Insights from a microkinetic analysis 

  Cheng, Q. Y.; Wang, K. Q.; Hu, P.; Sui, Z. J.; Zhou, Xinggui; Chen, De; Yuan, Wei-kang; Zhu, Yi-an (Peer reviewed; Journal article, 2020)

  The kinetics of propane dehydrogenation over single‐Pt‐atom‐doped Ga2O3 catalyst has been examined by combining density functional theory calculations and microkinetic analysis. The doping of Pt not only can improve the ...

• Methyl Methacrylate Synthesis: Thermodynamic Analysis for Oxidative Esterification of Methacrolein and Aldol Condensation of Methyl Acetate 

  Guan, , Y.; Ma, , H.; Chen, , W; Li, , M.; Qian, Gang; Chen, De; Zhou, Xinggui; Duan, Xuezhi (Peer reviewed; Journal article, 2020)

  Methyl methacrylate (MMA) as a specialty monomer of polymers has motivated industry to develop clean and sustainable technologies for its production. Herein, a comprehensive thermodynamic analysis of MMA production from ...

• Critical review of catalysis for ethylene oxychlorination 

  Ma, Hongfei; Wang, Yalan; Qi, Yanying; Rout, Kumar Ranjan; Chen, De (Peer reviewed; Journal article, 2020)

  Ethylene oxychlorination is the key technology in vinyl chloride (VCM, the monomer of PVC, polyvinyl chloride) production to close the chlorine loop by consuming the HCl released from the former cracking step. Due to the ...

• Water–Gas Shift Activity of Pt Catalysts Prepared by Different Methods 

  Bjørkan, Hilde; Rønning, Magnus; Venvik, Hilde Johnsen; Johannessen, Tue; Holmen, Anders (Peer reviewed; Journal article, 2020)

  Platinum supported on ceria and zirconia was prepared through different preparation methods: Coprecipitation (CP), spray drying (SD), and flame spray pyrolysis (FSP). The catalysts were characterized by XRD, TPR, N2 ...

• A distributed feedback-based online process optimization framework for optimal resource sharing 

  Krishnamoorthy, Dinesh (Peer reviewed; Journal article, 2021)

  Distributed real-time optimization (RTO) enables optimal operation of large-scale process systems with common resources shared across several clusters. Typically in distributed RTO, the different subsystems are optimized ...

• Kinetic modeling of dynamic changing active sites in a Mars-van Krevelen type reaction: Ethylene oxychlorination on K-doped CuCl2/Al2O3 

  Ma, Hongfei; Sollund, Erling S.; Zhang, Wei; Fenes, Endre; Qi, Yanying; Wang, Yalan; Rout, Kumar Ranjan; Fuglerud, Terje; Piccinini, Marco; Chen, De (Peer reviewed; Journal article, 2020)

  A kinetic model was developed by taking into account the dynamic nature of the active sites in Mars–van Krevelen type catalytic reactions to predict the evolution of the reactant and product composition in the gas phase ...

• Optimal Operation and Control of a Thermal Energy Storage System: Classical Advanced Control versus Model Predictive Control 

  Zotica, Cristina; Pineiro, David Perez; Skogestad, Sigurd (Peer reviewed; Journal article, 2020)

  The objective of this work is to define the optimal operation and control for a thermal storage system with heat sources and a consumer, which exchange utilities using one hot water thermal energy storage tank. In this ...

• Jet fuel range hydrocarbon production from propanal: Mechanistic insights into active site requirement of a dual-bed catalyst 

  Yeboah, Isaac; Feng, Xiang; Wang, Gang; Rout, Kumar Ranjan; Cai, Zhenping; Duan, Xuezhi; Zhou, Xinggui; Chen, De (Peer reviewed; Journal article, 2020)

  Utilization of sustainable biomass to produce jet fuel range hydrocarbons is imperatively needed to mitigate CO2 emissions and to liberate the over-reliance on fossil resources. Using propanal as the feedstock, an excellent ...

• Pd3Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen 

  Svenum, Ingeborg-Helene; Herron, Jeffrey A.; Mavrikakis, Manos; Venvik, Hilde Johnsen (Peer reviewed; Journal article, 2020)

  The co-adsorption of hydrogen and carbon monoxide on Pd3Ag(111) alloy surfaces has been studied as a model system for Pd-Ag alloys in membrane and catalysis applications using periodic density functional theory calculations ...

• Pd3Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen 

  Svenum, Ingeborg-Helene; Herron, Jeffrey A.; Mavrikakis, Manos; Venvik, Hilde Johnsen (Peer reviewed; Journal article, 2020)

  The co-adsorption of hydrogen and carbon monoxide on Pd3Ag(111) alloy surfaces has been studied as a model system for Pd-Ag alloys in membrane and catalysis applications using periodic density functional theory calculations ...

• Surrogate modelling of VLE: Integrating machine learning with thermodynamic constraints 

  Carranza Abaid, Andres; Svendsen, Hallvard Fjøsne; Jakobsen, Jana Poplsteinova (Peer reviewed; Journal article, 2020)

  An easy-to-implement methodology to develop accurate, fast and thermodynamically consistent surrogate machine learning (ML) models for multicomponent phase equilibria is proposed. The methodology is successfully applied ...

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