Conceptual density functional theory

P Geerlings, F De Proft, W Langenaeker - Chemical reviews, 2003 - ACS Publications
Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

Probing zeolites by vibrational spectroscopies

S Bordiga, C Lamberti, F Bonino, A Travert… - Chemical Society …, 2015 - pubs.rsc.org
This review addresses the most relevant aspects of vibrational spectroscopies (IR, Raman
and INS) applied to zeolites and zeotype materials. Surface Brønsted and Lewis acidity and …

Reactivity theory of transition-metal surfaces: a Brønsted− Evans− Polanyi linear activation energy− free-energy analysis

RA Van Santen, M Neurock, SG Shetty - Chemical reviews, 2009 - ACS Publications
The exponential increase in computational processor speed, the development of novel
computational architectures, together with the tremendous advances in ab initio theoretical …

[BOOK][B] Catalysis and zeolites: fundamentals and applications

J Weitkamp, L Puppe - 2013 - books.google.com
Zeolites occur in nature and have been known for almost 250 years as alumino silicate
minerals. Examples are clinoptilolite, mordenite, offretite, ferrierite, erionite and chabazite …

Superacid chemistry

GA Olah, GKS Prakash, J Sommer, A Molnar - 2009 - books.google.com
The chemistry of superacids has developed in the last two decades into a field of growing
interest and importance. Now available in a new expanded second edition, this definitive …

Reactivity theory of zeolitic broensted acidic sites

RA Van Santen, GJ Kramer - Chemical Reviews, 1995 - ACS Publications
The unique environment of the Brpnstedacidic protons in the micropores of zeolites controls
the overall catalytic behavior of zeolites to a significant extent. One of the most obvious …

Genesis and stability of hydronium ions in zeolite channels

M Wang, NR Jaegers, MS Lee, C Wan… - Journal of the …, 2019 - ACS Publications
The catalytic sites of acidic zeolite are profoundly altered by the presence of water changing
the nature of the Brønsted acid site. High-resolution solid-state NMR spectroscopy shows …

Design, synthesis, and in situ characterization of new solid catalysts

JM Thomas - Angewandte Chemie International Edition, 1999 - Wiley Online Library
The precise atomic architecture of the catalytically active center is the central topic of the
approach presented herein to the design of solid‐state catalysts. A wide range of new …

Different Efficiency of Zn2+ and ZnO Species for Methane Activation on Zn-Modified Zeolite

AA Gabrienko, SS Arzumanov, AV Toktarev… - ACS …, 2017 - ACS Publications
Understanding methane activation pathways on Zn-modified high-silica zeolites (ZSM-5,
BEA) is of particular importance because of the possibility of methane involvement in …

Zeolite structure and reactivity by combined quantum-chemical− classical calculations

AH De Vries, P Sherwood, SJ Collins… - The Journal of …, 1999 - ACS Publications
Proton-energy differences, ammonia adsorption, and D/H-exchange barriers for methane at
selected isolated Brønsted sites in zeolites FAU, MFI, BEA, ERI, and CHA are studied by …