TY - GEN
T1 - Investigation of adsorption, dissociation, and Hydrogen diffusion through V-Ni-Zr Alloys Surface for Hydrogen purification
T2 - ASME 2022 International Mechanical Engineering Congress and Exposition, IMECE 2022
AU - Opetubo, Oriyomi
AU - Oyinbo, Sunday Temitope
AU - Oviroh, Peter Ozaveshe
AU - Ayotunde, Ibitoye
AU - Jen, Tien Chien
N1 - Publisher Copyright:
Copyright © 2022 by ASME.
PY - 2022
Y1 - 2022
N2 - Hydrogen is an alternative source of fuel to replace fossil fuels. Its byproduct is water, and it is environmentally friendly. To meet the United Nations goal of zero greenhouse gas emissions by 2050, hydrogen generation and purification must be capable of meeting the annual demand for fossil fuel. Vanadium (V) is a potential material to replace Pd-based metals due to its high diffusion. However, due to its high solubility, it suffers severe hydrogen embrittlement. Moreso, alloying with vanadium, such as Nickel (Ni), has lowered its solubility. Hence, this study used the first principle calculation technique based on density functional theory (DFT) to investigate the Hydrogen (H) atom's adsorption, diffusion, and permeability characteristics on the V-Ni-Zr alloy surface. The hydrogen diffusion path from the hollow site (HS) through the bridge site (BS) to the tetrahedral interstitial site (TS) was investigated. Because of its low activation energy, the material may be employed for H2 storage and purification by changing the alloy composition. Before hydrogen embrittlement occurs, we also look at the diffusion rate over time. This research can be used as a starting point for the experiment.
AB - Hydrogen is an alternative source of fuel to replace fossil fuels. Its byproduct is water, and it is environmentally friendly. To meet the United Nations goal of zero greenhouse gas emissions by 2050, hydrogen generation and purification must be capable of meeting the annual demand for fossil fuel. Vanadium (V) is a potential material to replace Pd-based metals due to its high diffusion. However, due to its high solubility, it suffers severe hydrogen embrittlement. Moreso, alloying with vanadium, such as Nickel (Ni), has lowered its solubility. Hence, this study used the first principle calculation technique based on density functional theory (DFT) to investigate the Hydrogen (H) atom's adsorption, diffusion, and permeability characteristics on the V-Ni-Zr alloy surface. The hydrogen diffusion path from the hollow site (HS) through the bridge site (BS) to the tetrahedral interstitial site (TS) was investigated. Because of its low activation energy, the material may be employed for H2 storage and purification by changing the alloy composition. Before hydrogen embrittlement occurs, we also look at the diffusion rate over time. This research can be used as a starting point for the experiment.
KW - Density functional theory
KW - Hydrogen diffusion
KW - Permeability
KW - Vanadium-based alloys
UR - http://www.scopus.com/inward/record.url?scp=85148488048&partnerID=8YFLogxK
U2 - 10.1115/IMECE2022-96856
DO - 10.1115/IMECE2022-96856
M3 - Conference contribution
AN - SCOPUS:85148488048
T3 - ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
BT - Energy
PB - American Society of Mechanical Engineers (ASME)
Y2 - 30 October 2022 through 3 November 2022
ER -
