An efficient construction of nano-interfaces for excellent coking tolerance of cermet anodes

K Xu, H Zhang, Y Xu, F Zhu, F He, Y Liu, K Sasaki… - Materials Today, 2024 - Elsevier
Solid oxide fuel cells (SOFCs) are promising energy conversion devices for the effective and
convenient utilization of hydrocarbons (for example, methane) to electricity. However, the …

Density Functional Theory-Driven Microkinetic Modeling and Experimental Validation Reveal the Promotional Effect of Cobalt in Ni Catalysts during Oxidative Dry …

AS Russel, PK Yadav, G Deo - The Journal of Physical Chemistry …, 2024 - ACS Publications
This study delves into the promotional effect of cobalt on supported nickel catalysts during
oxygen-assisted dry reforming of methane. A comprehensive reaction mechanism for …

Trends in the activation of light alkanes on transition-metal surfaces

E Araujo-Lopez, BD Vandegehuchte… - The Journal of …, 2020 - ACS Publications
The first (oxidative) dehydrogenation step of light alkanes (ethane, propane, and n-butane)
on transition-metal (closed-packed and stepped) surfaces is analyzed using density …

Influence of alloying elements on the mechanical and thermodynamic properties of ZrB12 ceramics from first‐principles calculations

Y Pan, Y Lin - International Journal of Quantum Chemistry, 2020 - Wiley Online Library
Although ZrB12 is a promising advanced material because of the boron cuboctahedron
cages, the hardness of ZrB12 remains controversy. Here, we apply first‐principles …

Mechanisms of CH4 activation over oxygen‐preadsorbed transition metals by ReaxFF and AIMD simulations

J Wang, GC Wang - Journal of Computational Chemistry, 2024 - Wiley Online Library
The chemisorbed oxygen usually promotes the C H bond activation over less active metals
like IB group metals but has no effect or even an inhibition effect over more active metals like …

Unraveling the role of absorbed O/OH on methane total oxidation on Cu surface

J Niu, J Zhang, J Zhang, H Liu, B Fan, R Zhang… - Chemical Physics …, 2023 - Elsevier
The study of transition metal catalysts to catalyze CH 4* combustion has become particularly
important. To reveal the catalytic combustion mechanism of CH 4* on the non-noble metal …

Insight into the Thermodynamics of Graphene Growth on Copper

P Leidinger, S Günther - The Journal of Physical Chemistry C, 2021 - ACS Publications
High-precision thermodynamic data were derived for single-layer graphene growth on Cu by
measuring an increase or decrease in graphene flake size during chemical vapor deposition …

CH4 dissociation on the Pd/Cu(111) surface alloy: A DFT study

A Akça - Open Physics, 2020 - degruyter.com
The periodic four-layered model of the pure Cu (111) surface has been considered, and the
effect of doping with palladium on CH4 dissociation has been investigated. The most stable …

Theoretical insights on the effect of alloying with Co in the mechanism of graphene growth on a CuCo (1 1 1) catalyst

EB Yutomo, FA Noor, T Winata, B Yuliarto… - Applied Surface …, 2023 - Elsevier
Alloying Cu catalyst with transition metals with high C solubility is an effective technique for
growing graphene with a precisely controlled number of layers. Co is a transition metal with …

[PDF][PDF] Theoretical Insights Into the Light Alkanes Dehydrogenation and Aldehydes Hydrogenation on Transition Metal and Metal Oxide Surface

E Araujo-Lopez - 2022 - scholar.archive.org
Because of their extensive use as chemical building blocks, light olefins, such as propylene
and ethylene, are among the essential types of compounds in the chemical industry. As a …