Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters
A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
Strain engineering in alloy nanoparticles
The deformation of interatomic distances with respect to those of the perfect crystal
generates atomic-level strain. In nanoalloys, strain can arise because of finite size …
generates atomic-level strain. In nanoalloys, strain can arise because of finite size …
Enhancement in Aerobic Alcohol Oxidation Catalysis of Au25 Clusters by Single Pd Atom Doping
S Xie, H Tsunoyama, W Kurashige, Y Negishi… - ACS …, 2012 - ACS Publications
Au25 and Pd1Au24 clusters on multiwalled carbon nanotubes were developed via
adsorption of Au25 (SC12H25) 18 and Pd1Au24 (SC12H25) 18, respectively, on the …
adsorption of Au25 (SC12H25) 18 and Pd1Au24 (SC12H25) 18, respectively, on the …
Designer titania-supported Au–Pd nanoparticles for efficient photocatalytic hydrogen production
Photocatalytic hydrogen evolution may provide one of the solutions to the shift to a
sustainable energy society, but the quantum efficiency of the process still needs to be …
sustainable energy society, but the quantum efficiency of the process still needs to be …
Machine learning and energy minimization approaches for crystal structure predictions: a review and new horizons
Predicting crystal structure has always been a challenging problem for physical sciences.
Recently, computational methods have been built to predict crystal structure with success …
Recently, computational methods have been built to predict crystal structure with success …
Fluxionality of catalytic clusters: when it matters and how to address it
H Zhai, AN Alexandrova - ACS Catalysis, 2017 - ACS Publications
Small clusters secured at a given size, for example, via deposition on surfaces of
semiconductors, can be remarkable catalysts. In the so-called “non-scalable” regime, where …
semiconductors, can be remarkable catalysts. In the so-called “non-scalable” regime, where …
Structure, Electronic, and Magnetic Properties of Binary PtnTM55–n (TM = Fe, Co, Ni, Cu, Zn) Nanoclusters: A Density Functional Theory Investigation
D Guedes-Sobrinho, RK Nomiyama… - The Journal of …, 2015 - ACS Publications
Bimetallic platinum-based transition-metal (PtTM, TM= Fe, Co, Ni, Cu, and Zn) nanoclusters
are potential candidates to improve and reduce the cost of Pt-based catalysts; however, our …
are potential candidates to improve and reduce the cost of Pt-based catalysts; however, our …
Microbial synthesis of core/shell gold/palladium nanoparticles for applications in green chemistry
K Deplanche, ML Merroun… - Journal of the …, 2012 - royalsocietypublishing.org
We report a novel biochemical method based on the sacrificial hydrogen strategy to
synthesize bimetallic gold (Au)–palladium (Pd) nanoparticles (NPs) with a core/shell …
synthesize bimetallic gold (Au)–palladium (Pd) nanoparticles (NPs) with a core/shell …
Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study
Abstract Combined Density Functional Theory (DFT) calculations and Diffuse Reflectance
Infrared Fourier Transform Spectroscopy (DRIFTS) were performed to study the distribution …
Infrared Fourier Transform Spectroscopy (DRIFTS) were performed to study the distribution …
Shape changes in AuPd alloy nanoparticles controlled by anisotropic surface stress relaxation
The shape of AuPd nanoparticles is engineered by surface stress relaxation, achieved by
varying the Au content in nanoparticles of Pd-rich compositions. AuPd nanoparticles are …
varying the Au content in nanoparticles of Pd-rich compositions. AuPd nanoparticles are …