Accelerating chemo-and regioselective hydrogenation of alkynes over bimetallic nanoparticles in a metal–organic framework
Selective semihydrogenation of alkynes has been a long-term and significant target, yet it
remains a great challenge. Herein, bimetallic nanoparticles in a metal–organic framework …
remains a great challenge. Herein, bimetallic nanoparticles in a metal–organic framework …
CO2 and H2 Activation on Zinc‐Doped Copper Clusters
Here we systematically investigate the CO2 and H2 activation and dissociation on small
CunZn0/+(n= 3–6) clusters using Density Functional Theory. We show that Cu6Zn is a …
CunZn0/+(n= 3–6) clusters using Density Functional Theory. We show that Cu6Zn is a …
Structures, stability and electronic properties of the NH3 adsorbed and embedded NiBm−1Nm (m = 48, 72 and 96) tubular clusters
J Li, Z Li, Z Zhao - Research on Chemical Intermediates, 2024 - Springer
The structures, stability and electronic properties of the Ni-doped boron nitride tubular
clusters (NiB m− 1N m), NH3 adsorption on the NiB m− 1N m (NH3NiB m− 1N m) and NH3 …
clusters (NiB m− 1N m), NH3 adsorption on the NiB m− 1N m (NH3NiB m− 1N m) and NH3 …
Ab Initio Insights into the Formation Mechanisms of 55-Atom Pt-Based Core–Shell Nanoalloys
Platinum-based nanoalloys can yield unique properties due to synergistic effects derived
from the combination of Pt with one or more transition-metal (TM) species, as well as from …
from the combination of Pt with one or more transition-metal (TM) species, as well as from …
Structures and stabilities Ru-doped Agn (n= 1–13) clusters: Ag10Ru a 18-ve cluster superatom
PL Rodríguez-Kessler, S Rodríguez-Carrera… - Inorganica Chimica …, 2025 - Elsevier
The geometrical and stability properties of Ru-doped silver clusters (Ag n Ru with n= 1–13)
are investigated by density functional theory (DFT) calculations. The results show that the Ru …
are investigated by density functional theory (DFT) calculations. The results show that the Ru …
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation
M Boulbazine, AG Boudjahem - Journal of Molecular Graphics and …, 2023 - Elsevier
In this study, we have investigated the stability and electronic properties of the Cu n Ru (n= 2–
10) nanoclusters and their interaction with the CH 3 OH molecule without and with the …
10) nanoclusters and their interaction with the CH 3 OH molecule without and with the …
Structure evolution of Cu3Pd single-particles under CO2 hydrogenation
C Xu, S Han, Q Zhao, S Liu, W Liu, Y Li… - Chemical Engineering …, 2024 - Elsevier
Encapsulating metal nanoparticles into a porous silica shell, forming a core–shell geometry,
has been popularly applied to prevent the particles from sintering at the elevated …
has been popularly applied to prevent the particles from sintering at the elevated …
Theoretical investigations on structural, electronic, adsorptive and catalytic properties of BiPdn (n= 2-20) bimetallic nanoclusters
SY Zhong, SY Wu, JX Guo, GQ Shen, XY Li… - Journal of Non-Crystalline …, 2022 - Elsevier
Through electrochemical reduction, toxic air pollutants (such as nitric oxide (NO) and carbon
monoxide (CO)) can be converted into less harmful gases N 2 O and CO 2. In this article, the …
monoxide (CO)) can be converted into less harmful gases N 2 O and CO 2. In this article, the …
[HTML][HTML] Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters
SH Liu, YJ Qi, YZ **, YY Wang, C Liu, P Sun… - Results in Physics, 2022 - Elsevier
Metallic clusters have received tremendous interest due to the unusual structure and
bonding along with potential as the motif for novel nanomaterials. Herein, the global …
bonding along with potential as the motif for novel nanomaterials. Herein, the global …
First principle study on the interactions of Au(Ag2S)n (n = 1–8) with Hg0 and Hg2+
Z Tian, G Ma, N Zhang, C Song, C Teng - Journal of Nanoparticle …, 2024 - Springer
First principle study on the interactions of Au (Ag2S) n with Hg0 and Hg2+ have been carried
out. Au (Ag2S) n clusters can absorb Hg0 and Hg2+. As n increases, the structure of Au …
out. Au (Ag2S) n clusters can absorb Hg0 and Hg2+. As n increases, the structure of Au …