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 …
to yield information on the behavior of a given reactant under perturbation by another …
Probing zeolites by vibrational spectroscopies
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 …
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 …
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 …
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 …
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 …
the overall catalytic behavior of zeolites to a significant extent. One of the most obvious …
Genesis and stability of hydronium ions in zeolite channels
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 …
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 …
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 …
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 …
selected isolated Brønsted sites in zeolites FAU, MFI, BEA, ERI, and CHA are studied by …