Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters

A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

C–H bond activation by oxygen-centered radicals over atomic clusters

XL Ding, XN Wu, YX Zhao, SG He - Accounts of chemical …, 2012 - ACS Publications
Saturated hydrocarbons, or alkanes, are major constituents of natural gas and oil. Directly
transforming alkanes into more complex organic compounds is a value-adding process, but …

Thermal hydrogen‐atom transfer from methane: the role of radicals and spin states in oxo‐cluster chemistry

N Dietl, M Schlangen, H Schwarz - … Chemie International Edition, 2012 - Wiley Online Library
Abstract Hydrogen‐atom transfer (HAT), as one of the fundamental reactions in chemistry, is
investigated with state‐of‐the‐art gas‐phase experiments in conjunction with computational …

Electronic effects on room-temperature, gas-phase C–H Bond activations by cluster oxides and metal carbides: The methane challenge

H Schwarz, S Shaik, J Li - Journal of the American Chemical …, 2017 - ACS Publications
This Perspective discusses a story of one molecule (methane), a few metal-oxide cationic
clusters (MOCCs), dopants, metal-carbide cations, oriented-electric fields (OEFs), and a …

How and why do cluster size, charge state, and ligands affect the course of metal‐mediated gas‐phase activation of methane?

H Schwarz - Israel Journal of Chemistry, 2014 - Wiley Online Library
Recent progress in the gas‐phase activation of methane is discussed. We demonstrate that
cluster size, charge state, and ligands crucially affect both the reactivity and selectivity of …

Doping effects in cluster‐mediated bond activation

H Schwarz - Angewandte Chemie International Edition, 2015 - Wiley Online Library
Gas‐phase investigations of judiciously doped oxide clusters permit to address fundamental
challenges related to, for example, the low‐temperature oxidation of CO or the selective …

Thermal Reactions of (V2O5)nO (n = 1–3) Cluster Anions with Ethylene and Propylene: Oxygen Atom Transfer Versus Molecular Association

Z Yuan, ZY Li, ZX Zhou, QY Liu… - The Journal of Physical …, 2014 - ACS Publications
Vanadium oxide cluster ions are prepared by laser ablation and the (V2O5) n O–(n= 1–3)
clusters (V2O6–, V4O11–, and V6O16–) are selected by a quadrupole mass filter and …

Characterization and reactivity of oxygen-centred radicals over transition metal oxide clusters

YX Zhao, XN Wu, JB Ma, SG He… - Physical Chemistry …, 2011 - pubs.rsc.org
We introduce chemical structures and reactivity of oxygen-centred radicals (O−˙) over
transition metal oxide (TMO) clusters based on mass spectrometric and density functional …

Thermal hydrogen-atom transfer from methane: A mechanistic exercise

H Schwarz - Chemical Physics Letters, 2015 - Elsevier
Hydrogen-atom transfer (HAT) constitutes a key process in a broad range of chemical
transformations as it covers heterogeneous, homogeneous, and enzymatic reactions. While …

Unexpected mechanistic variants in the thermal gas-phase activation of methane

H Schwarz, P González-Navarrete, J Li… - …, 2017 - ACS Publications
In this review gas-phase studies conducted (mostly) at the Berlin laboratory of the authors
are presented. The focus will be on describing mechanistic variants we (and others) came …