Competition between reverse water gas shift reaction and methanol synthesis from CO 2: influence of copper particle size
Converting CO2 into value-added chemicals and fuels, such as methanol, is a promising
approach to limit the environmental impact of human activities. Conventional methanol …
approach to limit the environmental impact of human activities. Conventional methanol …
Theoretical insights into the selective oxidation of methane to methanol on single-atom alloy catalysts
The direct conversion of methane into value-added fuels and chemicals such as methanol
has attracted increasing interest, but remains a great challenge due to the chemical …
has attracted increasing interest, but remains a great challenge due to the chemical …
Metal–support interactions in heterogeneous catalysis: DFT calculations on the interaction of copper nanoparticles with magnesium oxide
Oxide supports play an important role in enhancing the catalytic properties of transition
metal nanoparticles in heterogeneous catalysis. How extensively interactions between the …
metal nanoparticles in heterogeneous catalysis. How extensively interactions between the …
Morphological sensitivity of silver nanoparticles to the environment
N Tarrat, D Loffreda - Environmental Science: Nano, 2023 - pubs.rsc.org
Silver nanoparticles have been modeled by density functional theory calculations and ab
initio molecular dynamics simulations to explore their stability in air at room temperature …
initio molecular dynamics simulations to explore their stability in air at room temperature …
Understanding the atomistic behavior of small molecules (O2 and N2) on monometallic M13 nanoparticles
JL Nuñez, E Colombo, I Tranca, D Bazin, P Quaino… - Catalysis Today, 2025 - Elsevier
Both experimental data and density functional theory (DFT) calculations clearly indicate that
the reactivity of metal clusters for NO is determined by the energy and orbital type (4d or 5s) …
the reactivity of metal clusters for NO is determined by the energy and orbital type (4d or 5s) …
Dependence of lactose adsorption on the exposed crystal facets of metals: a comparative study of gold, silver and copper
In this theoretical work, we investigated the adsorption of a lactose molecule on metal-based
surfaces, with a focus on the influence of the nature of the metal and of the type of exposed …
surfaces, with a focus on the influence of the nature of the metal and of the type of exposed …
MOSP: A user-interface package for simulating metal nanoparticle's structure and reactivity under operando conditions
The structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities.
Recent in situ experimental observations of dramatic structural changes in NPs underscore …
Recent in situ experimental observations of dramatic structural changes in NPs underscore …
[HTML][HTML] Structure effect of ENPs on mechanical properties of amorphous CuCo alloys
J Wang, Z Tian, Q Zheng, C Liang, M Fu… - Journal of Applied …, 2024 - pubs.aip.org
Nanoparticles play an important role in the properties of metallic glasses (MGs) due to their
diversified structures; however, their structure–property relationship is unclear. In this paper …
diversified structures; however, their structure–property relationship is unclear. In this paper …
[PDF][PDF] Theoretical Studies on the Influence of Size and Support Interactions of Copper Catalysts for CO2 Hydrogenation to Methanol
AH Hakimioun - 2023 - scholar.archive.org
Global warming and climate change, caused by greenhouse gases (GHG) released into the
atmosphere by human activities, are becoming one of the world's most crucial issues …
atmosphere by human activities, are becoming one of the world's most crucial issues …