TY - GEN
T1 - YTTRIUM DECORATED ON THIN BOROPHENE DEFECT FOR HYDROGEN STORAGE
T2 - ASME 2021 International Mechanical Engineering Congress and Exposition, IMECE 2021
AU - Ledwaba, Kabelo
AU - Karimzadeh, Sina
AU - Mkhohlakali, Andile
AU - Jen, Tien Chien
N1 - Publisher Copyright:
Copyright © 2021 by ASME
PY - 2021
Y1 - 2021
N2 - Borophene- two-dimensional (2D) is an emerging material that has engrossed much consideration in the field of energy materials They exhibit a broad range of various incredible properties, which were considered as ground-breaking for different application such as batteries, superconductors, anode materials for photochemical water splitting, and biosensors and super capacitors. Yttrium-decorated borophene (Y-borophene) as a carrier for hydrogen storage have been studied. DFT calculations based on the Dmol3 code were used to investigate adsorption energy and optimal geometry for hydrogen adsorption on pure borophene and Y-borophene. Isolated yttrium atom on borophene have studied for defect. For Y-borophene, the yttrium atom can adsorb eight hydrogen molecules with average adsorption energy of 0.461 eV/H2 which has increased adsorption energy by 33% compared to the pure borophene with the same condition. The hydrogen storage capacity of this material is 15.23 wt.%, demonstrating Y-borophene as a promising candidate for hydrogen storage. In addition, the density of states plots (PDOS) is presented to further comprehend the electronic structures and bonding nature.
AB - Borophene- two-dimensional (2D) is an emerging material that has engrossed much consideration in the field of energy materials They exhibit a broad range of various incredible properties, which were considered as ground-breaking for different application such as batteries, superconductors, anode materials for photochemical water splitting, and biosensors and super capacitors. Yttrium-decorated borophene (Y-borophene) as a carrier for hydrogen storage have been studied. DFT calculations based on the Dmol3 code were used to investigate adsorption energy and optimal geometry for hydrogen adsorption on pure borophene and Y-borophene. Isolated yttrium atom on borophene have studied for defect. For Y-borophene, the yttrium atom can adsorb eight hydrogen molecules with average adsorption energy of 0.461 eV/H2 which has increased adsorption energy by 33% compared to the pure borophene with the same condition. The hydrogen storage capacity of this material is 15.23 wt.%, demonstrating Y-borophene as a promising candidate for hydrogen storage. In addition, the density of states plots (PDOS) is presented to further comprehend the electronic structures and bonding nature.
KW - Borophene
KW - Density functional theory
KW - Hydrogen storage
KW - Yttrium-decorated
UR - http://www.scopus.com/inward/record.url?scp=85124470865&partnerID=8YFLogxK
U2 - 10.1115/IMECE2021-69160
DO - 10.1115/IMECE2021-69160
M3 - Conference contribution
AN - SCOPUS:85124470865
T3 - ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
BT - Energy
PB - American Society of Mechanical Engineers (ASME)
Y2 - 1 November 2021 through 5 November 2021
ER -
