Výsledky vyhledávání - "Zachary A. Piazza"

Predictive Atomistic Model for Hydrogen Adsorption on Metal Surfaces: Comparison with Low-Energy Ion Beam Analysis on Tungsten

Autor: Robert Kolasinski, M. Ajmalghan, Etienne Hodille, Yves Ferro, Zachary A. Piazza

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, 2021, 125 (29), pp.16086-16096. ⟨10.1021/acs.jpcc.1c01068⟩

International audience; We present an analytical thermodynamic model of a surface in contact with a gas phase which enables us to determine the surface coverage of the adsorbate depending on the temperature, pressure and chemical potential of the gas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::210bb5b73bed7b62ff76e464b6cf2fc0
https://hal.science/hal-03664140

Zobrazit plný text záznamu

A density functional theory based thermodynamic model of hydrogen coverage on the W(110) surface

Autor: Robert Kolasinski, Zachary A. Piazza, M. Ajmalghan, Yves Ferro

Publikováno v: Physica Scripta
Physica Scripta, IOP Publishing, 2020, T171, pp.014025. ⟨10.1088/1402-4896/ab4474⟩
Physica Scripta, 2020, T171, pp.014025. ⟨10.1088/1402-4896/ab4474⟩

International audience; Tungsten will be used as a plasma facing material in the next generation of fusion reactors. To aid in understanding atomic scale H-W interactions, we investigated hydrogen coverage on the tungsten (110) surface via periodic d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffebf7e99e4d0038fbd5d30e4b5c115d

Zobrazit plný text záznamu

Kinetic model for hydrogen absorption in tungsten with coverage dependent surface mechanisms

Autor: Yves Ferro, Christian Grisolia, Etienne Hodille, Zachary A. Piazza, M. Pecovnik, Thomas Schwarz-Selinger, Sabina Markelj, M. Ajmalghan

Publikováno v: Nuclear Fusion
Nuclear Fusion, IOP Publishing, In press, ⟨10.1088/1741-4326/aba454⟩
Nuclear Fusion, inPress, ⟨10.1088/1741-4326/aba454⟩
Nuclear Fusion, In press, ⟨10.1088/1741-4326/aba454⟩

International audience; In this work, a kinetic model is presented to describe hydrogen absorption and desorption from tungsten at different surface coverages. Activation energies for hydrogen absorption into the bulk and desorption from the surface

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29383caee9108816649b1d5fc0bf8f61
https://hdl.handle.net/21.11116/0000-0007-0699-621.11116/0000-0007-069B-421.11116/0000-0007-1FEA-0

Zobrazit plný text záznamu

Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data

Autor: Robert Kolasinski, Zachary A. Piazza, M. Ajmalghan, Yves Ferro

Publikováno v: Acta Materialia
Acta Materialia, 2018, 145, pp.388-398. ⟨10.1016/j.actamat.2017.12.029⟩
Acta Materialia, Elsevier, 2018, 145, pp.388-398. ⟨10.1016/j.actamat.2017.12.029⟩

International audience; Herein, we investigate the saturation limits of hydrogen on the (110) and (100) surfaces of tungsten via Density Functional Theory (DFT) and complement our findings with experimental measurements. We present a detailed study o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81f2ef6a6022ddfb239b8ac6a6044fce
https://doi.org/10.1016/j.actamat.2017.12.029

Zobrazit plný text záznamu

Surface coverage dependent mechanisms for the absorption and desorption of hydrogen from the W(110) and W(100) surfaces : a density functional theory investigation

Autor: Etienne Hodille, Zachary A. Piazza, M. Ajmalghan, Yves Ferro

Publikováno v: Nuclear Fusion

Herein we investigate absorption and desorption of hydrogen in the sub-surface of tungsten via Density Functional Theory. Both the near-surface diffusion and recombination of a bulk hydrogen atom with a hydrogen atom adsorbed upon the W(110) and W(10

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::025defb620e022c742eb28a5faf8021b
http://hdl.handle.net/10138/305498

Zobrazit plný text záznamu

Hydrogen supersaturated layers in H/D plasma-loaded tungsten: A global model based on thermodynamics, kinetics and density functional theory data

Autor: Nicolas Fernandez, Etienne Hodille, Zachary A. Piazza, M. Ajmalghan, Yves Ferro

Publikováno v: Physical Review Materials
Physical Review Materials, American Physical Society, 2018, 2 (9), ⟨10.1103/PhysRevMaterials.2.093802⟩
Physical Review Materials, 2018, 2 (9), ⟨10.1103/PhysRevMaterials.2.093802⟩

International audience; In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-sur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f9d7b96484baa45bef6a8e42a31d0de

Zobrazit plný text záznamu

Bond-bending isomerism of Au2I3−: competition between covalent bonding and aurophilicity

Autor: Dao-Ling Huang, Lai-Sheng Wang, Teng Teng Chen, Tian Jian, Jun Li, Gary V. Lopez, Zachary A. Piazza, Xin Chen, Jing Su, Wan-Lu Li, Ping Yang, Hongtao Liu

Publikováno v: Chemical Science. 7:475-481

We report a joint photoelectron spectroscopy and theoretical investigation of the gaseous Au2I3− cluster, which is found to exhibit two types of isomers due to competition between Au–I covalent bonding and Au–Au aurophilic interactions. The cov

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fc3cf766d47aaa0ad26bc38b8f61db90
https://doi.org/10.1039/c5sc03568f

Zobrazit plný text záznamu

Hydrogen in beryllium oxide investigated by DFT: on the relative stability of charged-state atomic versus molecular hydrogen

Autor: Cédric Pardanaud, Etienne Hodille, Zachary A. Piazza, Yves Ferro

Publikováno v: Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter, IOP Publishing, 2018, 30 (30), pp.305201. ⟨10.1088/1361-648X/aacd86⟩

The behavior of hydrogen in perfect wurtzite beryllium oxide is herein investigated by means of electronic structure calculations based on density functional theory. The formation energies of the following set of states of hydrogen (H0, H+, H-, H2, [

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b28c5a89befe5b9c597810cf4d895e7

Zobrazit plný text záznamu

Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

Autor: Ivan A. Popov, Zachary A. Piazza, Lai-Sheng Wang, Alina P. Sergeeva, Wei-Li Li, Constantin Romanescu, Alexander I. Boldyrev

Publikováno v: Accounts of Chemical Research. 47:1349-1358

Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are found to have planar or quasi-planar structures, stabilized by localized two-center-two-e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f37cc309c820e02c149d86dd99cf8387
https://doi.org/10.1021/ar400310g

Zobrazit plný text záznamu

Complexes between Planar Boron Clusters and Transition Metals: A Photoelectron Spectroscopy and Ab Initio Study of CoB12– and RhB12–

Autor: Wei-Li Li, Lai-Sheng Wang, Zachary A. Piazza, Ivan A. Popov, Alexander I. Boldyrev

Publikováno v: The Journal of Physical Chemistry A. 118:8098-8105

Small boron clusters are known to be planar, and may be used as ligands to form novel coordination complexes with transition metals. Here we report a combined photoelectron spectroscopy and ab initio study of CoB12(-) and RhB12(-). Photoelectron spec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dde45434ec4c600797592ce87d5f4cc
https://doi.org/10.1021/jp411867q

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání