scholarly journals Unfolding adsorption on metal nanoparticles: Connecting stability with catalysis

2019 ◽  
Vol 5 (9) ◽  
pp. eaax5101 ◽  
Author(s):  
James Dean ◽  
Michael G. Taylor ◽  
Giannis Mpourmpakis
Keyword(s):  
Metal Nanoparticles ◽  
First Principles ◽  
Structural Characteristics ◽  
Calculated Data ◽  
First Principles Calculations ◽  
Adsorption Model ◽  
Stability Behavior ◽  
The Past ◽  
Metal Composition ◽  
Fundamentals Of Adsorption

Metal nanoparticles have received substantial attention in the past decades for their applications in numerous areas, including medicine, catalysis, energy, and the environment. Despite these applications, the fundamentals of adsorption on nanoparticle surfaces as a function of nanoparticle size, shape, metal composition, and type of adsorbate are yet to be found. Herein, we introduce the first universal adsorption model that accounts for detailed nanoparticle structural characteristics, metal composition, and different adsorbates by combining first principles calculations with machine learning. Our model fits a large number of data and accurately predicts adsorption trends on nanoparticles (both monometallic and alloy) that have not been previously seen. In addition to its application power, the model is simple and uses tabulated and rapidly calculated data for metals and adsorbates. We connect adsorption with stability behavior of nanoparticles, thus advancing the design of optimal nanoparticles for applications of interest, such as catalysis.

Materials Design and Characterization of (Bi1/2Na1/2)TiO3-Bi(B’,B”)O3 Ceramics

2010 ◽  
Vol 445 ◽  
pp. 59-62 ◽  
Author(s):  
Yumiko Oshima ◽  
Yuuki Kitanaka ◽  
Yuji Noguchi ◽  
Masaru Miyayama
Keyword(s):  
Solid Solution ◽  
First Principles ◽  
Structural Characteristics ◽  
Ferroelectric Properties ◽  
Materials Design ◽  
Elastic Compliance ◽  
First Principles Calculations ◽  
Strain Measurements ◽  
Piezoelectric Strain

0.995(Bi1/2Na1/2)TiO3-0.005Bi(B’,B”)O3 solid-solution ceramics (B’,B” denote Zn, Mg, Ni, Ti, Nb) were fabricated and their ferroelectric properties were investigated. Based on the structural characteristics of Bi(B’,B”)O3 analyzed by first-principles calculations, a materials design for obtaining a large piezoelectric strain is proposed: an index Z= Ps∙(ε33*∙s33)1/2, where Ps is spontaneous polarization, ε33* is relative permittivity and s33 is elastic compliance. A positive correlation was observed between Z and effective piezoelectric constant d33* observed for strain measurements.

scholarly journals Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices

2016 ◽  
Vol 18 (26) ◽  
pp. 17525-17533 ◽  
Author(s):  
Zak E. Hughes ◽  
Tiffany R. Walsh
Keyword(s):  
Amino Acid ◽  
Metal Nanoparticles ◽  
Noble Metal ◽  
First Principles ◽  
Functional Group ◽  
Noble Metal Nanoparticles ◽  
First Principles Calculations ◽  
Amino Acid Analogues

First-principles calculations on nanoscale-sized noble metal nanoparticles demonstrate that planes, edges and vertices show different noncovalent adsorption propensities depending on the adsorbate functional group.

First-Principles Calculations of C2H4 Adsorption on Pd Surface Stacked on Fcc-Au

2010 ◽  
Vol 654-656 ◽  
pp. 1666-1669
Author(s):  
Noboru Taguchi ◽  
Shingo Tanaka ◽  
Tomoki Akita ◽  
Masanori Kohyama ◽  
Fuminobu Hori
Keyword(s):  
Density Of States ◽  
Atomic Structure ◽  
First Principles ◽  
Partial Density ◽  
First Principles Calculations ◽  
Slab Surface ◽  
Adsorption Model ◽  
Partial Density Of States ◽  
Projector Augmented Wave

We performed first-principles calculations of stable atomic structure and partial density of states (PDOS) analysis of Ethylene (C2H4) adsorption on Pd(100) surface stacked on fcc-Au using the projector augmented-wave (PAW) method. In case of Pd overlayers on the Au(100) substrate, from the analysis of PDOS around surface, highest occupied states become sharpen compared with the case of C2H4 adsorption on Pd monometallic slab surface in both di- and  adsorption model.

Theoretical prediction of structural stability, elastic and magnetic properties for Mn2NiGa alloy

2021 ◽  
pp. 2150231
Author(s):  
Jing Bai ◽  
Jinlong Wang ◽  
Shaofeng Shi ◽  
Xinzeng Liang ◽  
Yiqiao Yang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
State Energy ◽  
Mechanical Stability ◽  
Parent Phase ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
The Past ◽  
Cubic Structure

The parent phase structure of Mn2NiGa has always been controversial in the past decade. The ground state energy of the conventional cubic structure is higher than that of the Hg2CuTi structure, while the widely accepted Hg2CuTi structure for the parent phase does not satisfy with the mechanical stability criteria. In this work, a new configuration was found by the first-principles calculations. Its total energy is lower than that of the Hg2CuTi structure. Moreover, the elastic constants of this new structure can satisfy the criteria of mechanical stability. This suggests that the newly proposed structure is more likely than Hg2CuTi-type for the parent phase of the Mn2NiGa alloys.

Further findings of X-ray absorption near-edge structure in lithium manganese spinel oxide using first-principles calculations

2014 ◽  
Vol 2 (21) ◽  
pp. 8017-8025 ◽  
Author(s):  
Toyoki Okumura ◽  
Yoichi Yamaguchi ◽  
Masahiro Shikano ◽  
Hironori Kobayashi
Keyword(s):  
First Principles ◽  
Dft Calculation ◽  
Structural Characteristics ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Edge Structure ◽  
X Ray ◽  
Lithium Manganese ◽  
X Ray Absorption ◽  
Lithium Manganese Spinel

DFT calculation reveals that local structural characteristics in lithium manganese spinel oxides such as lithium ion displacement change due to phase transition can be detected from XANES spectra.

scholarly journals First-Principles Calculations of Shocked Fluid Helium in Partially Ionized Region

2012 ◽  
Vol 12 (4) ◽  
pp. 1121-1128 ◽  
Author(s):  
Cong Wang ◽  
Xian-Tu He ◽  
Ping Zhang
Keyword(s):  
Equation Of State ◽  
First Principles ◽  
Calculated Data ◽  
Molecular Dynamic Simulations ◽  
First Principles Calculations ◽  
Dynamic Simulations ◽  
Gas Gun ◽  
Atomic Ionization ◽  
Simulation Results ◽  
Good Agreement

AbstractQuantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto the calculated data. Our simulation results indicate that principal Hugoniot shows good agreement with gas gun and laser driven experiments, and maximum compression ratio of 5.16 is reached at 106 GPa.

Dipolar and J- Derived Solid State NMR Techniques and First Principles Calculations Applied to the Structure of Silicophosphates and to the Characterization of Phosphonate Grafting on Silica Nanoparticles

2006 ◽  
Vol 984 ◽  
Author(s):  
Cristina Coelho ◽  
Nadia Benharbya ◽  
Cristel Gervais ◽  
Thierry Azaïs ◽  
Laure Bonhomme-Coury ◽  
...  
Keyword(s):  
First Principles ◽  
Solid State Nmr ◽  
Calculated Data ◽  
Triple Resonance ◽  
First Principles Calculations ◽  
Triple Resonance Experiments ◽  
Detailed Characterization ◽  
Nmr Techniques

AbstractJ-derived (HMQC, INEPT) and D-derived (double and triple resonance) experiments were applied to the detailed characterization of crystalline and amorphous silicophosphate derivatives. 31P/29Si and 1H/31P/29Si CP MAS experiments were suitable for the description of complex silicophosphate gels, which can act as precursors for biocompatible materials. First principles calculations involving the GIPAW approach (first developed by Mauri and Pickard) were applied for the determination of CSA (29Si, 31P, 17O) and quadrupolar (17O) parameters. Excellent agreement between experimental and calculated data was obtained.

scholarly journals Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19432-19436 ◽  
Author(s):  
Feng Li ◽  
Urs Aeberhard ◽  
Hong Wu ◽  
Man Qiao ◽  
Yafei Li
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Global Minimum ◽  
Metal Hydrides ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
The Past ◽  
Negative Poisson's Ratio

As one of the most prominent metal-hydrides, beryllium hydride has received much attention over the past several decades, since 1978, and is considered as an important hydrogen storage material.

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