Browsing NTNU Open by Author "Qi, Yanying"
Now showing items 1-18 of 18
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Cluster-size-dependent interaction between ethylene and CuCl2 clusters supported via γ-alumina
Qi, Yanying; Fenes, Endre; Ma, Hongfei; Wang, Yalan; Rout, Kumar Ranjan; Fuglerud, Terje; Marco, Piccinini; Chen, De (Peer reviewed; Journal article, 2020)Alumina-supported copper chloride serves as an industrial catalyst for ethylene oxychlorination, resulting from its high activity and selectivity. A better understanding of the detailed active site structure and reaction ... -
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 ... -
Hydrogen dependence of the reaction mechanism and kinetics of water gas shift reaction on Ni catalyst: Experimental and DFT study
Noor, Tayyaba; Qi, Yanying; Chen, De (Journal article; Peer reviewed, 2019)This paper presents a combined experimental and density functional theory study of the relative reactivity of surface species O*, OH*, and H* with CO* on nickel catalysts and their catalytic consequence in reaction mechanism ... -
Insight into Size- and Metal-Dependent Activity and the Mechanism for Steam Methane Re-forming in Nanocatalysis
Wang, Yalan; Xiao, Ling; Qi, Yanying; Yang, Jia; Zhu, Yi-An; Chen, De (Peer reviewed; Journal article, 2020)Systematic and in-depth understanding of size- and metal-dependent activity plays a pivotal role in nanocatalysis for rational design of highly efficient catalysts. Herein, we report an approach combining microkinetic ... -
Investigation of C1+C1 coupling reactions in cobalt-catalyzed Fischer-Tropsch synthesis by a combined DFT and kinetic isotope study
Qi, Yanying; Yang, Jia; Holmen, Anders; Chen, De (Journal article; Peer reviewed, 2019)Understanding the chain growth mechanism is of vital importance for the development of catalysts with enhanced selectivity towards long-chain products in cobalt-catalyzed Fischer-Tropsch synthesis. Herein, we discriminate ... -
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 ... -
Mechanistic Insights into Cobalt-based Fischer-Tropsch Synthesis
Qi, Yanying (Doctoral thesis at NTNU;2016:106, Doctoral thesis, 2016)Fischer-Tropsch synthesis (FTS) is an alternative process of yielding transportation fuels and chemicals by converting syngas derived from natural gas, biomass and coal. Cobalt-based catalysts are favorable catalysts for ... -
New mechanism insights into methane steam reforming on Pt/Ni from DFT and experimental kinetic study
Niu, Juntian; Wang, Yalan; Qi, Yanying; Dam, Anh Hoang; Wang, Hongmin; Zhu, Yi-An; Holmen, Anders; Ran, Jingyu; Chen, De (Peer reviewed; Journal article, 2020)In this contribution, we combine density functional theory (DFT) calculations, experimental kinetic study and DFT-assisted analysis to elucidate the impact of the interface of monolayer Pt on the Ni surface on catalytic ... -
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 ... -
Origin of potassium promotion effects on CuCl2/gamma-Al2O3 catalyzed ethylene oxychlorination
Qi, Yanying; Fenes, Endre; Ma, Hongfei; Wang, Yalan; Fuglerud, Terje; Marco, Piccinini; Chen, De (Peer reviewed; Journal article, 2020)Potassium promoters are widely used in industrial catalysts of ethylene oxychlorination to achieve optimum performance. However, the origin of the promoter effect is not fully understood. Herein, we investigated the potassium ... -
Origin of potassium promotion effects on CuCl2/gamma-Al2O3 catalyzed ethylene oxychlorination
Qi, Yanying; Fenes, Endre; Ma, Hongfei; Wang, Yalan; Fuglerud, Terje; Marco, Piccinini; Chen, De (Peer reviewed; Journal article, 2020)Potassium promoters are widely used in industrial catalysts of ethylene oxychlorination to achieve optimum performance. However, the origin of the promoter effect is not fully understood. Herein, we investigated the potassium ... -
Potassium adsorption behavior on hcp cobalt as model systems for the Fischer–Tropsch synthesis: a density functional theory study
Chen, Qingjun; Svenum, Ingeborg-Helene; Qi, Yanying; Gavrilovic, Ljubisa; Chen, De; Holmen, Anders; Blekkan, Edd Anders (Journal article; Peer reviewed, 2017)Potassium (K), an important impurity in syngas from biomass, can have a large influence on the activity and selectivity of cobalt-based Fischer–Tropsch synthesis (FTS) catalysts in Biomass to Liquids (BTL) processes. In ... -
Promotional effect of in-situ generated hydroxyl on olefin selectivity of Co-catalyzed Fischer-Tropsch synthesis
Qi, Yanying; Aaserud, Christian; Yang, Jia; Holmen, Anders; Chen, De (Peer reviewed; Journal article, 2019)The understanding of the water effect on olefin selectivity in Fischer–Tropsch synthesis (FTS) is limited by the complexity of the reaction network. Herein, we employ propene hydrogenation as a model reaction to isolate ... -
Reaction mechanism of CO activation and methane formation on Co Fischer-Tropsch catalyst: A combined DFT, transient, and steady-state kinetic modeling
Yang, Jia; Qi, Yanying; Zhu, Jun; Zhu, Yi-An; Chen, De; Holmen, Anders (Journal article; Peer reviewed, 2013)A new approach for elucidating reaction mechanism of complex reactions, such as Fischer–Tropsch (F–T) synthesis, is presented. It includes a combination of integrated transient and steady-state kinetic modeling, experimental ... -
Recent Progresses in Understanding of Co-Based Fischer–Tropsch Catalysis by Means of Transient Kinetic Studies and Theoretical Analysis
Qi, Yanying; Yang, Jia; Chen, De; Holmen, Anders (Journal article; Peer reviewed, 2015)During the last years it has been an increasing focus on fundamental studies of the Fischer–Tropsch synthesis (FTS). Steady-state isotopic transient kinetic analysis and first principles investigation have proven to be ... -
Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations
Wang, Yalan; Xiao, Ling; Qi, Yanying; Mahmoodinia, Mehdi; Feng, Xiang; Yang, Jia; Zhu, Yi-An; Chen, De (Peer reviewed; Journal article, 2019)Understanding the scaling relations of adsorption energies and activation energies greatly facilitates the computational catalyst design. To reduce the computational cost and guarantee efficiency, improved scaling relations ... -
Understanding effects of Ni particle size on steam methane reforming activity by combined experimental and theoretical analysis
Wang, Yalan; Wang, Hongmin; Dam, Anh Hoang; Xiao, Ling; Qi, Yanying; Niu, Juntian; Yang, Jia; Zhu, Yi-An; Holmen, Anders; Chen, De (Journal article, 2019)Fundamental understanding of the size-dependent activity is essential to harness powers of the nanocatalysts. Here we report an experimental and theoretical study of the Ni particle size effect on activity of steam methane ... -
Understanding of K and Mg co-promoter effect in ethylene oxychlorination by operando UV–vis-NIR spectroscopy
Ma, Hongfei; Fenes, Endre; Qi, Yanying; Wang, Yalan; Rout, Kumar Ranjan; Fuglerud, Terje; Chen, De (Peer reviewed; Journal article, 2020)The comprehensive kinetic study for CuCl2/γ-Al2O3-based catalysts was performed to elucidate the co-promoter effect in the ethylene oxychlorination, one of the most significant industrial processes to produce vinyl chloride ...