Understanding of Adsorption and Catalytic Properties of Bimetallic Pt−Co Alloy Surfaces from First Principles: Insight from Disordered Alloy Surfaces

2010 ◽  
Vol 114 (15) ◽  
pp. 7141-7152 ◽  
Author(s):  
Wai-Leung Yim ◽  
Thorsten Klüner
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
Disordered Alloy

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Carrier Mobility ◽  
Catalytic Properties ◽  
Structure Stability ◽  
High Catalytic Activity ◽  
First Principles Calculations ◽  
Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

Catalytic properties of α-MnO2 for Li–air battery cathodes: a density functional investigation

2020 ◽  
Vol 22 (17) ◽  
pp. 9233-9239
Author(s):  
Khorsed Alam ◽  
Nicola Seriani ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Air Battery ◽  
Functional Investigation

Details of the formation and dissociation of the first layer of Li2O2 on the α-MnO2(100) surface as the cathode in Li–air batteries have been studied using first principles density functional theory.

First-Principles Study of Helical Silver Single-Wall Nanotubes and Nanowires

2005 ◽  
Vol 900 ◽  
Author(s):  
Shelly L. Elizondo ◽  
John W. Mintmire
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Catalytic Properties ◽  
Local Density ◽  
High Symmetry ◽  
Graphite Sheet ◽  
Preliminary Study ◽  
Single Wall Nanotubes ◽  
Special Case

ABSTRACTWe investigate the electronic structures of extended helical silver single-wall nanotubes (AgSWNTs). Because these helical nanotubes are essentially comprised of n-atom strands winding about the nanotube's axis, we systematically examine, strand by strand, the electronic properties and the number of conduction channels associated with these structures. Herein, we study a special case of high-symmetry nanotubes. Nanotubes with sufficiently large radii were also calculated with a silver atomic chain inserted along the nanotube's axis. The analysis is carried out within a first-principles, all-electron self-consistent local density functional approach (LDF) adapted for helical symmetry. Modeling helical silver (or gold) single-wall nanotubes entails rolling up a sheet of atoms and mapping the atoms onto the surface of a cylinder, comparable to rolling up a graphite sheet for a carbon nanotube. It is well known that controlling the size and shape of silver and gold nanostructures results in the ability to tailor the optical and catalytic properties of these materials. In this preliminary study, we consider changes in the electronic structures of these materials as each nanotube is built strand by strand.

PT-METAL ALLOY SURFACES: SYSTEMATIC TRENDS

1996 ◽  
Vol 03 (05n06) ◽  
pp. 1663-1689 ◽  
Author(s):  
Y. GAUTHIER
Keyword(s):  
Crystal Orientation ◽  
Chemical Element ◽  
Catalytic Properties ◽  
Composition Profile ◽  
Point Of View ◽  
Chemical Ordering ◽  
Reconstructed Surfaces ◽  
Segregation Profile ◽  
Structural Point ◽  
Disordered Alloy

We present here the data available for selected Pt-based bimetallic alloys. Attention is paid to ordered or chemically disordered single crystal samples obtained by alloying Pt with six different metals and for which detailed information is known regarding the structural arrangement and the composition profile over the first few layers from vacuum. This series of compounds shows systematic trends, and emphasis is put on the effect of the bulk concentration, crystal orientation and chemical element associated with Pt on the segregation profile. From a structural point of view, alloys generally behave like their pure constituents, although segregation-induced strains may play an important role, particularly for reconstructed surfaces. Finally, it is stated that short range reconstruction, i.e. chemical ordering and atom displacements, takes place in most (all?) disordered alloy surfaces with likely strong implications for their actual catalytic properties.

scholarly journals Structural, electronic and catalytic performances of single-atom Fe stabilized by divacancy-nitrogen-doped graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (13) ◽  
pp. 7920-7928 ◽  
Author(s):  
Zhiyong Liu ◽  
Tingwei He ◽  
Kaikai Liu ◽  
Weiguang Chen ◽  
Yanan Tang
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Catalytic Performances

The geometric, electronic and catalytic properties of a single-atom Fe embedded GN4 sheet (Fe–GN4) were systematically studied using first-principles calculations.

scholarly journals Thermodynamic reassessment of Au-Pt-Sn system

2021 ◽  
Author(s):  
Jie-Qiong Hu ◽  
Ming Xie ◽  
Yongtai Chen ◽  
Jiheng Fang ◽  
Qiao Zhang
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Phase Composition ◽  
Ternary System ◽  
First Principles ◽  
Catalytic Properties ◽  
Calphad Method ◽  
First Principles Calculations ◽  
Formation Enthalpies ◽  
Equilibrium Structures

Abstract Au-Pt-Sn alloys are a novel class of materials with promising catalytic properties. This study provides updated information on phase equilibrium structures and thermodynamics of the Au-Pt-Sn ternary system. The formation enthalpies of Au-Sn and Pt-Sn binary subsystems were predicted by first principles calculations and these values were further refined by CALPHAD method. The results obtained accurately reproduced the experimental data. The reassessed phase diagram of the Au-Pt-Sn ternary system accurately described the phase composition of several Au-Pt-Sn alloys, which is essential for further modifications of these materials.

scholarly journals CO oxidization catalyzed by B, N, and their co-doped fullerenes: a first-principles investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (38) ◽  
pp. 21626-21636 ◽  
Author(s):  
Boya Gao ◽  
Gang Chen
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
The Novel ◽  
Doped Fullerenes ◽  
Co Doped

The novel catalytic properties of the oxides of B and N, and their co-doped fullerenes are investigated.

The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation

2017 ◽  
Vol 5 (32) ◽  
pp. 16653-16662 ◽  
Author(s):  
Sajjad Ali ◽  
Tianfu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotube ◽  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Gold Atom ◽  
Catalytic Performance ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
First Principles Study ◽  
Practical Strategy

Doping of supports is a practical strategy to tune the catalytic performance of a single Au atom in CO oxidation.

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