期刊
COMPUTATIONAL CONDENSED MATTER
卷 22, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cocom.2019.e00436
关键词
DFT; Adsorption energy; Density of states; Bader charge; Magnetic moment
资金
- TEQIP-III, Faculty of Engineering and Technology, M. J. P. Rohilkhand University, Bareilly
Synthesis of two dimensional (2D) monolayer of boron, called borophene has added a new potential material. We explore the gas adsorption properties of borophene by performing a series of first principles calculations using density functional theory (DFT). The generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) is employed in the form of exchange correlation functional. Gas adsorption properties of borophene have been investigated in terms of adsorption energy of adsorbed gas (CO, NO, CO2, NO2, H2S, and NH3) molecules. Calculated negative value of adsorption energy indicates strong adsorbing feature. Further, to enhance gas adsorption property, transition metal (TM) atom has been embedded into borophene. Interestingly, the adsorption energies for TM embedded borophene were predicted lower in comparison to pure borophene thus improves gas adsorption properties. We have predicted that physisorption process followed by gases while adsorbing over borophene sheet. To understand bonding between borophene and adsorbed gas molecules, Bader charge calculations have been performed. The incorporation of TM atoms introduce magnetic character into borophene. Our theoretical predictions may motivate experimentalists to grow borophene based gas sensors and spintronic devices. (c) 2019 Published by Elsevier B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据