Journal ArticleDOI
Influence of framework Al density in chabazite zeolites on copper ion mobility and reactivity during NOx selective catalytic reduction with NH3
Siddarth H. Krishna,Anshuman Goswami,Yuji Wang,Casey B. Jones,David P. Dean,Jeffrey T. Miller,William F. Schneider,Rajamani Pachayappan Gounder +7 more
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This article is published in Nature Catalysis.The article was published on 2023-03-01. It has received 3 citations till now. The article focuses on the topics: Chabazite & Zeolite.read more
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Interplay between copper redox and transfer and support acidity and topology in low temperature NH3-SCR
Yiqing Wu,Wenru Zhao,Sang Hyun Ahn,Yilin Wang,Eric D. Walter,Ying Chen,Miroslaw A. Derewinski,Nancy M. Washton,Kenneth G. Rappé,Yong Wang,Donghai Mei,Suk Bong Hong,Feng Gao +12 more
TL;DR: In this article , the authors demonstrate that with lower support Brønsted acid strength and density, Cu/LTA displays lower Cu atomic efficiency than Cu/CHA and Cu/AEI, which can also be rationalized by considering differences in their support topology.
Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics
Reisel Millán,Estefania Bello-Jurado,M. T. S. Moliner,Mercedes Boronat,Rafael Gómez-Bombarelli +4 more
TL;DR: In this paper , a machine-learning interatomic potential that accurately reproduces ab initio results and effectively generalizes to allow multi-nanosecond simulations of large supercells and diverse chemical compositions is presented.
Journal ArticleDOI
Dual Atom Catalysts for Energy and Environmental Applications.
TL;DR: In this article , a review of recent findings in the synthesis, characterization, structure-property relationship and computational studies of dual-atom catalysts (DACs), which cover the full spectrum of applications in thermocatalysis, electrocatalysis and photocatalysis is presented.
References
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ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT.
Bruce Ravel,Matthew Newville +1 more
TL;DR: A software package for the analysis of X-ray absorption spectroscopy (XAS) data is presented, based on the IFEFFIT library of numerical and XAS algorithms and is written in the Perl programming language using the Perl/Tk graphics toolkit.
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Copper Active Sites in Biology
Edward I. Solomon,David E. Heppner,Esther M. Johnston,Jake W. Ginsbach,Jordi Cirera,Munzarin F. Qayyum,Matthew T. Kieber-Emmons,Christian H. Kjaergaard,Ryan G. Hadt,Li Tian +9 more
TL;DR: This review presents in depth discussions of all these classes of Cu enzymes and the correlations within and among these classes, as well as the present understanding of the enzymology, kinetics, geometric structures, electronic structures and the reaction mechanisms these have elucidated.
Journal ArticleDOI
The ammonia selective catalytic reduction activity of copper-exchanged small-pore zeolites
TL;DR: The NH3-SCR activity of small-pore zeolites, such as Cu-SSZ-13 and Cu-SAPO-34, was investigated using a high-throughput reactor system in this article.
Journal ArticleDOI
Dynamic multinuclear sites formed by mobilized copper ions in NO x selective catalytic reduction.
Christopher Paolucci,Ishant Khurana,Atish A. Parekh,Sichi Li,Arthur J. Shih,Hui Li,John R. Di Iorio,Jonatan D. Albarracin-Caballero,Aleksey Yezerets,Jeffrey T. Miller,W. Nicholas Delgass,Fabio H. Ribeiro,William F. Schneider,Rajamani Gounder +13 more
TL;DR: It is demonstrated that under reaction conditions, mobilized Cu ions can travel through zeolite windows and form transient ion pairs that participate in an oxygen (O2)–mediated CuI→CuII redox step integral to SCR.
Journal ArticleDOI
Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites
Christopher Paolucci,Atish A. Parekh,Ishant Khurana,John R. Di Iorio,Hui Li,Jonatan D. Albarracin Caballero,Arthur J. Shih,Trunojoyo Anggara,W. Nicholas Delgass,Jeffrey T. Miller,Fabio H. Ribeiro,Rajamani Gounder,William F. Schneider +12 more
TL;DR: Experimental and theory together reveal that the Cu sites respond sensitively to exposure conditions, and in particular that Cu species are solvated and mobilized by NH3 under SCR conditions.