Isolating Single and Few Atoms for Enhanced Catalysis
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202201796
Abstract: Atomically dispersed metal catalysts have triggered great interest in the field of catalysis owing to their unique features. Isolated single or few metal atoms can be anchored on substrates via chemical bonding or space confinement… read more here.
Keywords: dacs atomic; catalysis; isolating single; single atoms ... See more keywords
GAMaterial—A genetic‐algorithm software for material design and discovery
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27043
Abstract: Genetic algorithms (GAs) are stochastic global search methods inspired by biological evolution. They have been used extensively in chemistry and materials science coupled with theoretical methods, ranging from force‐fields to high‐throughput first‐principles methods. The methodology… read more here.
Keywords: software; atomic clusters; algorithm software; genetic algorithm ... See more keywords
Synergy of Platinum Single Atoms and Platinum Atomic Clusters on Sulfur-Doped Titanium Nitride Nanotubes for Enhanced Hydrogen Evolution Reaction.
Sign Up to like & getrecommendations! Published in 2022 at "Small"
DOI: 10.1002/smll.202205603
Abstract: Highly dispersed Pt, such as Pt single atoms and atomic clusters, has great potential in the electrocatalytic hydrogen evolution reaction (HER) due to the high atomic efficiency and unique electronic configuration. Rationally regrating the electronic… read more here.
Keywords: hydrogen evolution; tin nts; single atoms; atomic clusters ... See more keywords
Electronic Structure of Nanoclusters by Quantum Monte Carlo Methods
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cluster Science"
DOI: 10.1007/s10876-020-01841-4
Abstract: The valence electron binding energies of the atomic clusters $$\hbox {XAl}_3^-$$ XAl 3 - (X = Si, Ge, and Sn) and $$\hbox {YAl}_4^-$$ YAl 4 - (Y = Li, Na, and Cu) are investigated using… read more here.
Keywords: electronic structure; monte carlo; quantum monte; carlo ... See more keywords
TGMin: A global-minimum structure search program based on a constrained basin-hopping algorithm
Sign Up to like & getrecommendations! Published in 2017 at "Nano Research"
DOI: 10.1007/s12274-017-1553-z
Abstract: In this article, we introduce Tsinghua Global Minimum (TGMin) as a new program for the global minimum searching of geometric structures of gas-phase or surface-supported atomic clusters, and the constrained basin-hopping (BH) algorithm implemented in… read more here.
Keywords: search; global minimum; program; constrained basin ... See more keywords
Boosting CO Catalytic Oxidation Performance via Highly Dispersed Copper Atomic Clusters: Regulated Electron Interaction and Reaction Pathways.
Sign Up to like & getrecommendations! Published in 2023 at "Environmental science & technology"
DOI: 10.1021/acs.est.2c07687
Abstract: Copper-loaded ceria (Cu/CeO2) catalysts have become promising for the catalytic oxidation of industrial CO emissions. Since their superior redox property mainly arises from the synergistic effect between Cu and the CeO2 support, the dispersion state… read more here.
Keywords: oxidation; atomic clusters; electron interaction; catalytic oxidation ... See more keywords
Fully Dispersed IrOx Atomic Clusters Enable Record Photoelectrochemical Water Oxidation of Hematite in Acidic Media.
Sign Up to like & getrecommendations! Published in 2023 at "Nano letters"
DOI: 10.1021/acs.nanolett.3c00245
Abstract: Ir-based materials are still the benchmark catalysts for various reactions in acidic environment, but the high loading and low atom utilization limit their large-scale deployment. Herein, we report an effective strategy for implanting fully dispersed… read more here.
Keywords: water oxidation; photoelectrochemical water; fully dispersed; atomic clusters ... See more keywords
Carbon-defect-driven electroless deposition of Pt atomic clusters for highly efficient hydrogen evolution.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b11524
Abstract: Pt atomic clusters (Pt-ACs) display outstanding electrocatalytic performance because of their unique electronic structure with a large number of highly exposed surface atoms. However, the small size and large specific surface area intrinsically associated with… read more here.
Keywords: carbon; hydrogen; defect driven; atomic clusters ... See more keywords
Synthetic strategies of supported atomic clusters for heterogeneous catalysis
Sign Up to like & getrecommendations! Published in 2020 at "Nature Communications"
DOI: 10.1038/s41467-020-19571-6
Abstract: Supported atomic clusters with uniform metal sites and definite low-nuclearity are intermediate states between single-atom catalysts (SACs) and nanoparticles in size. Benefiting from the presence of metal–metal bonds, supported atomic clusters can trigger synergistic effects… read more here.
Keywords: supported atomic; metal; strategies supported; clusters heterogeneous ... See more keywords
Aromatic cage-like B46: existence of the largest decagonal holes in stable atomic clusters
Sign Up to like & getrecommendations! Published in 2017 at "RSC Advances"
DOI: 10.1039/c7ra02870a
Abstract: The most stable form of B46 has a cage-like structure containing two hexagonal, two heptagonal and two decagonal holes. The intriguing presence of decagonal holes is a remarkable breakthrough since such large holes have never… read more here.
Keywords: cage like; like b46; aromatic cage; atomic clusters ... See more keywords
Atomic-pair theorem for universal matrix representatives of molecules and atomic clusters in non-relativistic Born-Oppenheimer approximation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Mathematical Physics"
DOI: 10.1063/1.5012528
Abstract: The mathematical underpinnings of a universal atomic-pair based approach to ab initio calculations of the electronic wave functions and energies of molecules and other atomic clusters are reported in non-relativistic Born-Oppenheimer approximation. The general approach… read more here.
Keywords: molecules atomic; born oppenheimer; atomic pair; atomic clusters ... See more keywords