scholarly journals Tin, The Enabler—Hydrogen Diffusion into Ruthenium

Nanomaterials ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 129 ◽  
Author(s):  
Chidozie Onwudinanti ◽  
Ionuţ Tranca ◽  
Thomas Morgan ◽  
Shuxia Tao
Keyword(s):  
Density Functional ◽  
Hydrogen Diffusion ◽  
Extreme Ultraviolet ◽  
Hydrogen Uptake ◽  
Significant Drop ◽  
Functional Theory ◽  
Euv Lithography ◽  
Hydrogen Interaction ◽  
Hydrogen Penetration ◽  
Hydride Molecule

Hydrogen interaction with ruthenium is of particular importance for the ruthenium-capped multilayer reflectors used in extreme ultraviolet (EUV) lithography. Hydrogen causes blistering, which leads to a loss of reflectivity. This problem is aggravated by tin. This study aims to uncover the mechanism via which tin affects the hydrogen uptake, with a view to mitigation. We report here the results of a study of hydrogen interaction with the ruthenium surface in the presence of tin using Density Functional Theory and charge density analyses. Our calculations show a significant drop in the energy barrier to hydrogen penetration when a tin atom or a tin hydride molecule (SnHx) is adsorbed on the ruthenium surface; the barrier has been found to drop in all tested cases with tin, from 1.06 eV to as low as 0.28 eV in the case of stannane (SnH4). Analyses show that, due to charge transfer from the less electronegative tin to hydrogen and ruthenium, charge accumulates around the diffusing hydrogen atom and near the ruthenium surface atoms. The reduced atomic volume of hydrogen, together with the effect of electron–electron repulsion from the ruthenium surface charge, facilitates subsurface penetration. Understanding the nature of tin’s influence on hydrogen penetration will guide efforts to mitigate blistering damage of EUV optics. It also holds great interest for applications where hydrogen penetration is desirable, such as hydrogen storage.

CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)–(1 × 1) SURFACE BY FIRST PRINCIPLES

2009 ◽  
Vol 16 (06) ◽  
pp. 905-908 ◽  
Author(s):  
J. X. GUO ◽  
L. GUAN ◽  
B. GENG ◽  
Q. LI ◽  
Q. X. ZHAO ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Outer Layer ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Generalized Gradient ◽  
Energy Barriers ◽  
Functional Theory ◽  
Atom Diffusion ◽  
Octahedral Sites ◽  
Tetrahedral Sites

Diffusion of H atom in the Ti (0001) outer-layer and inter-layer surface is studied using density functional theory based on generalized gradient approximation (GGA). The energy barriers for the hydrogen atom diffusion in different interstitial sites at the same layers or between adjacent layers are calculated. It is found that the energy barriers of H atom diffusion in the adjacent interstitial layers are bigger than that in the same interstitial layers. For the diffusion of H atom between adjacent interstitial layers, the diffusion between tetrahedral sites is easier than that between octahedral sites. While for diffusion of H atom between the same interstitial layers, the diffusion between tetrahedral sites is easier than that between tetrahedral and octahedral sites. Moreover, it is found that the most possible inside diffusion from hcp site of a hydrogen atom in the Ti (0001) outer-layer goes through tetrahedral sites.

scholarly journals Acceleration of hydrogen absorption by palladium through surface alloying with gold

2018 ◽  
Vol 115 (31) ◽  
pp. 7896-7900 ◽  
Author(s):  
Kazuhiro Namba ◽  
Shohei Ogura ◽  
Satoshi Ohno ◽  
Wen Di ◽  
Koichi Kato ◽  
...  
Keyword(s):  
Hydrogen Absorption ◽  
Density Functional ◽  
Depth Profiling ◽  
Thermal Desorption Spectroscopy ◽  
Photoemission Spectroscopy ◽  
Nuclear Reaction Analysis ◽  
Functional Theory ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Surface Hydrogen ◽  
Hydrogen Penetration

Enhancement of hydrogen (H) absorption kinetics improves the performance of hydrogen-purifying membranes and hydrogen-storage materials, which is necessary for utilizing hydrogen as a carbon-free energy carrier. Pd–Au alloys are known to show higher hydrogen solubility than pure Pd. However, the effect of Au on the hydrogen penetration from the surface into the subsurface region has not been clarified so far. Here, we investigate the hydrogen absorption at Pd–Au surface alloys on Pd(110) by means of thermal desorption spectroscopy (TDS) and hydrogen depth profiling with nuclear reaction analysis (NRA). We demonstrate that alloying the Pd(110) surface with submonolayer amounts of Au dramatically accelerates the hydrogen absorption. The degree of acceleration shows a volcano-shaped form against Au coverage. This kinetic enhancement is explained by a reduced penetration barrier mainly caused by a destabilization of chemisorbed surface hydrogen, which is supported by density-functional-theory (DFT) calculations. The destabilization of chemisorbed surface hydrogen is attributed to the change of the surface electronic states as observed by angle-resolved photoemission spectroscopy (ARPES). If generalized, these discoveries may lead to improving and controlling the hydrogen transport across the surfaces of hydrogen-absorbing materials.

scholarly journals Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers

Polymers ◽  
2020 ◽  
Vol 12 (10) ◽  
pp. 2401
Author(s):  
Andleeb Mehmood ◽  
Xiaowei Xu ◽  
Waseem Raza ◽  
Ki-Hyun Kim ◽  
Yi Luo
Keyword(s):  
Density Functional ◽  
Dft Calculation ◽  
Palladium Complex ◽  
Chain Termination ◽  
Strong Interactions ◽  
Mechanistic Studies ◽  
Cationic Complex ◽  
Functional Theory ◽  
Hydrogen Interaction ◽  
Palladium Catalyzed

The mechanism of ethylene with vinyl ether (VE, CH2=CHOEt) copolymerization catalyzed by phosphine-sulfonate palladium complex (A) was investigated by density functional theory (DFT) calculation. On achieving an agreement between theory and experiment, it is found that the favorable 1,2-selective insertion of VE into the complex A originates from stronger hydrogen interaction between the oxygen atom of VE and the ancillary ligand of catalyst A. Additionally, VE insertion is easier into the ethylene pre-inserted intermediate than that into the catalyst to form the resultant copolymers with the major units of OEt in chain and minor units of OEt at the chain end. The effect of β-OEt and β-H elimination was explored to elucidate chain termination and the molecular weight of copolymers. Furthermore, a family of cationic catalysts has been demonstrated to copolymerize ethylene with VE along with our modified cationic complex B with higher incorporation of VE and reactivity in comparison with complex A, which was modelled computationally by increasing the strong interactions between the catalyst and monomer moiety. Other than VE, the activity of cationic complex B for copolymerization of vinyl chloride and methacrylate is also computed successfully.

Hydrogen Storage in Carbon Nanotubes: A Multi-Scale Theoretical Study

2006 ◽  
Vol 6 (1) ◽  
pp. 87-90 ◽  
Author(s):  
Giannis Mpourmpakis ◽  
Emmanuel Tylianakis ◽  
George Froudakis
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Large Scale ◽  
Hydrogen Diffusion ◽  
Theoretical Study ◽  
Multi Scale ◽  
Hydrogen Interaction ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

A Combination of quantum and classical calculations has been performed to investigate the hydrogen storage in single-walled carbon nanotubes (SWNTs). The ab-initio calculations at the Density Functional level of Theory (DFT) show the nature of hydrogen interaction in selected sites of a (5,5) tube walls. On top of this, Molecular Dynamics simulations model large scale nanotube systems and reproduce the storage capacity under variant temperature conditions. Our results indicate that the interaction of hydrogen with SWNTs is very weak and slightly increase of temperature, causes hydrogen diffusion from the tube walls.

scholarly journals Unravelling the Full Relaxation Dynamics of Superexcited Helium Nanodroplets

2021 ◽  
Author(s):  
Jakob Dall Dall Asmussen ◽  
Rupert Michiels ◽  
Katrin Dulitz ◽  
Aaron Ngai ◽  
Ulrich Bangert ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Extreme Ultraviolet ◽  
Time Dependent ◽  
Relaxation Dynamics ◽  
Functional Theory ◽  
Helium Nanodroplets ◽  
Ion Spectroscopy ◽  
Full Relaxation ◽  
Dependent Density

The relaxation dynamics of superexcited superfluid He nanodroplets is fully unravelled by means of extreme-ultraviolet (XUV) femtosecond electron and ion spectroscopy complemented by time-dependent density functional theory (TDDFT). Three main...

Impact of position and number of boron atom substitution on hydrogen uptake capacity of Li-decorated pentalene

2017 ◽  
Vol 19 (1) ◽  
pp. 681-694 ◽  
Author(s):  
Priyanka Tavhare ◽  
Amol Deshmukh ◽  
Ajay Chaudhari
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Boron Atom ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Density Functional Theory Study ◽  
Uptake Capacity ◽  
Functional Theory

We have performed an ab initio and density functional theory study of the hydrogen adsorption on a lithium (Li)-decorated pentalene (C8H6Li2) complex.

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