4.6 Article

Hydrogen-Driven Surface Segregation in Pd Alloys from Atomic-Scale Simulations

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions

Mikhail Mamatkulov et al.

Summary: The structure of bimetallic PdAu nanoparticles was analyzed to find optimal Pd:Au ratios for the existence of Pd1 single-atom surface sites in the outer Au atomic shell. The analysis revealed that stable surface Pd1 sites emerge when Pd content inside the particles reaches around 60%, with further increase resulting in higher concentrations of surface Pd atoms and larger Pd ensembles.

NANOMATERIALS (2021)

Article Chemistry, Physical

Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

Mingjie Liu et al.

Summary: The single atom alloy of AgPd is a promising catalyst for selective hydrogenation of acrolein, but Pd islands on the surface can reduce reaction selectivity. This study focuses on predicting the surface segregation and aggregation of Pd on AgPd surface under acrolein selective hydrogenation reaction conditions.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Materials Science, Multidisciplinary

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H

J. Magnus Rahm et al.

Summary: Research on the thermodynamics of hydrogen in Pd-Au using alloy cluster expansions investigates the impact of different chemical orderings on material behavior, with a focus on hydrogen absorption/desorption isotherms. Results indicate the formation of a long-range ordered L1(2) phase and the occurrence of phase separation when full equilibrium is reached in the presence of hydrogen. These findings shed light on the stability of absorption/desorption isotherms in Pd-Au over time.

ACTA MATERIALIA (2021)

Article Engineering, Civil

Techno-economic analysis of freight railway electrification by overhead line, hydrogen and batteries: Case studies in Norway and USA

Federico Zenith et al.

PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART F-JOURNAL OF RAIL AND RAPID TRANSIT (2020)

Article Chemistry, Multidisciplinary

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications

J. Magnus Rahm et al.

ADVANCED FUNCTIONAL MATERIALS (2020)

Article Chemistry, Physical

Experimental redetermination of the Cu-Pd phase diagram

A. A. Popov et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2019)

Review Chemistry, Physical

Hydrogen energy, economy and storage: Review and recommendation

J. O. Abe et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Article Multidisciplinary Sciences

ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions

Mattias Angqvist et al.

ADVANCED THEORY AND SIMULATIONS (2019)

Article Chemistry, Physical

Modelling of surface segregation for palladium alloys in vacuum and gas environments

Meng Zhao et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2018)

Article Chemistry, Multidisciplinary

Universal Scaling and Design Rules of Hydrogen-Induced Optical Properties in Pd and Pd-Alloy Nanoparticles

Ferry Anggoro Ardy Nugroho et al.

ACS NANO (2018)

Article Chemistry, Medicinal

The Use of Cluster Expansions To Predict the Structures and Properties of Surfaces and Nanostructured Materials

Liang Cao et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Article Physics, Condensed Matter

CO-induced Pd segregation and the effect of subsurface Pd on CO adsorption on CuPd surfaces

A. A. B. Padama et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Physical

Clean commercial transportation: Medium and heavy duty fuel cell electric trucks

James Kast et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2017)

Article Chemistry, Physical

Hydrogen vehicles in China: Replacing the Western Model

Kevin Kendall et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2017)

Article Chemistry, Physical

Catalytic Activity of AuCu Clusters on MgO(100): Effect of Alloy Composition for CO Oxidation

Li Ma et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Article Chemistry, Physical

Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations

Jacob R. Boes et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Article Chemistry, Physical

First-principles study of Au-Cu alloy surface changes induced by gas adsorption of CO, NO, or O2

Marwa Dhifallah et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Kinetic Monte Carlo simulation of surface segregation in Pd-Cu alloys

Feng Cheng et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2015)

Article Chemistry, Multidisciplinary

Hysteresis-Free Nanoplasmonic Pd-Au Alloy Hydrogen Sensors

Carl Wadell et al.

NANO LETTERS (2015)

Article Chemistry, Physical

Thermodynamics of nanoalloys

Florent Calvo

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Density functional theory study of CO-induced segregation in gold-based alloys

Myriam Sansa et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Review Chemistry, Multidisciplinary

A review on production, storage of hydrogen and its utilization as an energy resource

Suman Dutta

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2014)

Article Materials Science, Multidisciplinary

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

Kristian Berland et al.

PHYSICAL REVIEW B (2014)

Article Chemistry, Physical

Hydrogen absorption and hydrogen-induced reverse segregation in palladium-silver surface

Allan Abraham B. Padama et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2013)

Review Chemistry, Physical

Hydrogen safety: The road toward green technology

Yousef S. H. Najjar

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2013)

Article Materials Science, Multidisciplinary

Cluster expansion made easy with Bayesian compressive sensing

Lance J. Nelson et al.

PHYSICAL REVIEW B (2013)

Article Materials Science, Multidisciplinary

Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries

Babak Sadigh et al.

PHYSICAL REVIEW B (2012)

Article Chemistry, Physical

High-Throughput Characterization of Surface Segregation in CuxPd1-x Alloys

Deepika Priyadarshini et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Materials Science, Multidisciplinary

Van der Waals density functionals applied to solids

Jiri Klimes et al.

PHYSICAL REVIEW B (2011)

Article Chemistry, Physical

Hydrogen adsorption on palladium and palladium hydride at 1 bar

M. Johansson et al.

SURFACE SCIENCE (2010)

Article Thermodynamics

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

Axel van de Walle

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY (2009)

Review Chemistry, Applied

An overview of hydrogen production technologies

J. D. Holladay et al.

CATALYSIS TODAY (2009)

Article Chemistry, Physical

General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces

Carl A. Menning et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Materials Science, Multidisciplinary

Bayesian approach to cluster expansions

Tim Mueller et al.

PHYSICAL REVIEW B (2009)

Article Chemistry, Physical

Equilibrium ordering properties of Au-Pd alloys and nanoalloys

Ivailo Atanasov et al.

SURFACE SCIENCE (2009)

Article Chemistry, Physical

Reversed surface segregation in palladium-silver alloys due to hydrogen adsorption

O. M. Lovvik et al.

SURFACE SCIENCE (2008)

Article Chemistry, Physical

Surface segregation in a polycrystalline Pd70Cu30 alloy hydrogen purification membrane

James B. Miller et al.

SURFACE SCIENCE (2008)

Article Materials Science, Multidisciplinary

Hydrogen transport through thin palladium-copper alloy composite membranes at low temperatures

Xiaoliang Zhang et al.

THIN SOLID FILMS (2008)

Article Chemistry, Multidisciplinary

Hydrogen storage in Pd nanodisks characterized with a novel nanoplasmonic sensing scheme

Christoph Langhammer et al.

NANO LETTERS (2007)

Article Materials Science, Multidisciplinary

Structure and stability of binary alloy surfaces:: Segregation, relaxation, and ordering from first-principles calculations

S Müller et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2006)

Article Materials Science, Multidisciplinary

Surface segregation and ordering of alloy surfaces in the presence of adsorbates

BC Han et al.

PHYSICAL REVIEW B (2005)

Article Physics, Multidisciplinary

Van der Waals density functional for general geometries -: art. no. 246401

M Dion et al.

PHYSICAL REVIEW LETTERS (2004)

Review Chemistry, Physical

Atomistic modeling of surface and bulk properties of Cu, Pd and the Cu-Pd system

G Bozzolo et al.

PROGRESS IN SURFACE SCIENCE (2003)

Article Chemistry, Physical

Hydrogen adsorption and diffusion on Pd(111)

T Mitsui et al.

SURFACE SCIENCE (2003)

Article Engineering, Multidisciplinary

Surface plasmon resonance hydrogen sensor using an optical fibre

X Bevenot et al.

MEASUREMENT SCIENCE AND TECHNOLOGY (2002)

Article Chemistry, Analytical

An integrated optic hydrogen sensor based on SPR on palladium

P Tobiska et al.

SENSORS AND ACTUATORS B-CHEMICAL (2001)