Journal ArticleDOI
Propylene hydrogenation and propane dehydrogenation by a single-site Zn2+ on silica catalyst
Neil M. Schweitzer,Bo Hu,Bo Hu,Ujjal Das,Hacksung Kim,Hacksung Kim,Jeffrey Greeley,Jeffrey Greeley,Larry A. Curtiss,Peter C. Stair,Peter C. Stair,Jeffrey T. Miller,Adam S. Hock,Adam S. Hock +13 more
TLDR
In this paper, the authors reported the highly selective (more than 95%) dehydrogenation of propane to propylene as well as the reverse hydrogenation reaction by silica-supported single-site Zn(II) catalyst.Abstract:
This study reports the highly selective (more than 95%) dehydrogenation of propane to propylene as well as the reverse hydrogenation reaction by silica-supported single-site Zn(II) catalyst. The ca...read more
Citations
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Journal ArticleDOI
Catalytic dehydrogenation of light alkanes on metals and metal oxides.
TL;DR: The study compares different catalysts in terms of the reaction mechanism and deactivation pathways and catalytic performance, as dehydrogenation for the production of light olefins has become extremely relevant.
Journal ArticleDOI
Selective Hydrogenation over Supported Metal Catalysts: From Nanoparticles to Single Atoms
TL;DR: The key factors affecting the catalytic activity/selectivity, in particular, the geometric and electronic structure of the active sites, are discussed with the aim to extract fundamental principles for the development of efficient and selective catalysts in hydrogenation as well as other transformations.
Journal ArticleDOI
Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities
Christophe Copéret,Aleix Comas-Vives,Matthew P. Conley,Deven P. Estes,Alexey Fedorov,Victor Mougel,Haruki Nagae,Haruki Nagae,Francisco Núñez-Zarur,Pavel A. Zhizhko,Pavel A. Zhizhko +10 more
TL;DR: Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities
Journal ArticleDOI
Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C-H activation.
Matthew D. Marcinkowski,Matthew T. Darby,Jilei Liu,Joshua M. Wimble,Felicia R. Lucci,Sungsik Lee,Angelos Michaelides,Maria Flytzani-Stephanopoulos,Michail Stamatakis,E. Charles H. Sykes +9 more
TL;DR: Pt/Cu SAAs offer a new approach to coke-resistant C-H activation chemistry, with the added economic benefit that the precious metal is diluted at the atomic limit.
Journal ArticleDOI
Breaking the scaling relationship via thermally stable Pt/Cu single atom alloys for catalytic dehydrogenation.
Guodong Sun,Zhi-Jian Zhao,Rentao Mu,Shenjun Zha,Lulu Li,Sai Chen,Ketao Zang,Jun Luo,Zhenglong Li,Stephen C. Purdy,A. Jeremy Kropf,Jeffrey T. Miller,Liang Zeng,Jinlong Gong +13 more
TL;DR: An approach to break the scaling relationship for propane dehydrogenation by assembling single atom alloys (SAAs) to achieve simultaneous enhancement of propylene selectivity and propane conversion.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
TL;DR: In this article, a triple zeta valence (TZV) basis set is presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells.
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Olefins from conventional and heavy feedstocks: Energy use in steam cracking and alternative processes
TL;DR: In this article, the authors present an overview of state-of-the-art naphtha cracking technologies and show that up to 20% savings on the current average process energy use are possible.
Journal ArticleDOI
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method.
TL;DR: The efficiency of the Hessian based predictor-corrector reaction path following algorithm is greatly enhanced by employing Hessian updating.
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Dehydrogenation and oxydehydrogenation of paraffins to olefins
TL;DR: The use of carbon dioxide as an oxidant for ethane conversion to ethylene has been investigated as a potential way to reduce the negative impact of dangerous oxidant-paraffin mixtures and to achieve higher selectivity as mentioned in this paper.