C–H bond activation in light alkanes: a theoretical perspective
Alkanes are the major constituents of natural gas and crude oil, the feedstocks for the
chemical industry. The efficient and selective activation of C–H bonds can convert abundant …
chemical industry. The efficient and selective activation of C–H bonds can convert abundant …
Rational design of catalysts with earth‐abundant elements
Catalysis has played a crucial role in energy sustainability, environment control, and
chemical production, while the design of high‐performance catalysts is a key scientific …
chemical production, while the design of high‐performance catalysts is a key scientific …
Detailed microkinetics for the oxidation of exhaust gas emissions through automated mechanism generation
Emissions from vehicles contain a variety of pollutants that must be either oxidized or
reduced efficiently in the catalytic converter. Improvements to the catalyst require knowledge …
reduced efficiently in the catalytic converter. Improvements to the catalyst require knowledge …
Structure-and temperature-dependence of Pt-catalyzed ammonia oxidation rates and selectivities
Ammonia oxidation is operated at different temperatures over Pt catalysts of different
structures to recover different products. In this work, we elucidate the dependency of …
structures to recover different products. In this work, we elucidate the dependency of …
Partial oxidation of methane to syngas via formate intermediate found for a ruthenium–rhenium bimetallic catalyst
Partial oxidation of methane (POM) is a potential technology to increase the efficiency of
synthesizing a mixture of CO and H2 called syngas, in comparison to steam reforming …
synthesizing a mixture of CO and H2 called syngas, in comparison to steam reforming …
Plasma-catalytic partial oxidation of methane on Pt (111): a microkinetic study on the role of different plasma species
B Loenders, Y Engelmann… - The Journal of Physical …, 2021 - ACS Publications
We use microkinetic modeling to examine the potential of plasma-catalytic partial oxidation
(POX) of CH4 as a promising new approach to produce oxygenates. We study how different …
(POX) of CH4 as a promising new approach to produce oxygenates. We study how different …
Platinum‐Catalysed Selective Aerobic Oxidation of Methane to Formaldehyde in the Presence of Liquid Water
SVL Mahlaba, N Hytoolakhan Lal Mahomed… - Angewandte …, 2022 - Wiley Online Library
The aerobic, selective oxidation of methane to C1‐oxygenates remains a challenge, due to
the more facile, consecutive oxidation of formed products to CO2. Here, we report on the …
the more facile, consecutive oxidation of formed products to CO2. Here, we report on the …
Microkinetic modeling of propene combustion on a stepped, metallic palladium surface and the importance of oxygen coverage
Better emission control of internal combustion engines can be achieved by more efficient
catalytic hydrocarbon combustion at low temperatures. For a knowledge-based design of …
catalytic hydrocarbon combustion at low temperatures. For a knowledge-based design of …
Amorphous Surface PdOX and Its Activity toward Methane Combustion
Palladium oxide surface structures with different oxygen stoichiometries, that were searched
for by particle swarm optimization, are investigated for their methane combustion activity …
for by particle swarm optimization, are investigated for their methane combustion activity …
Adsorption of Pd on the Cu (1 1 1) surface and its catalysis of methane partial oxidation: A density functional theory study
Y Meng, C Ding, X Gao, K Zhang, J Wang, Z Li - Applied Surface Science, 2020 - Elsevier
The single atom alloy catalysts that Pd atoms alloy on Cu (1 1 1) surface has been
extensively researched for catalytic partial oxidation of methane (CH 4), however the current …
extensively researched for catalytic partial oxidation of methane (CH 4), however the current …