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Zhao, Zenghui; Zhou, Qingxiao; Wang, Yajing; Liu, Xiaoyang; Ju, Weiwei; Hou, Jie
International journal of hydrogen energy, 04/2024, Letnik: 62Journal Article
The effective adsorption and treatment of toxic gases have attracted great attention amongst researchers, particularly the use of new two-dimensional materials for achieving the adsorption of toxic gases. We applied the density functional theory to investigate the stability, geometric structural, electrical, and magnetic properties of NH3 molecules adsorbed on pristine, F-vacancy defected, and transition-metals (V, Cr, Mn, Y, Nb, and Mo) doped Zr2CF2. The charge transfer and adsorption energy of the original substrate were low, indicating that the interaction between NH3 and Zr2CF2 was primarily physical adsorption. After introducing F-vacancy and TM-doping, the adsorption stability was enhanced, with the large charge transfer and high adsorption energies indicating that the adsorption of NH3 transitioned to chemisorption. Electronic density of state diagrams suggested that the enhanced interaction was mainly caused by the hybridization of the d orbitals of dopants and p orbitals of the adsorbed NH3 molecules. The adsorption energy of NH3 molecules on Y-doped Zr2CF2 was the highest at a value of −1.425eV, and the material was also explored as an adsorbent for NH3 gas. After adsorbing six NH3 molecules, the Y-doped substrate had an average adsorption energy of −1.350eV and still maintained a good thermal stability at a temperature of 300 K. These results can provide insights into the development of sensors and adsorbents based on MXenes. Display omitted •The adsorption of NH3 on perfect Zr2CF2 was physical adsorption.•The introduction of F-vacancy enhanced the adsorption stability of NH3 molecule.•The doping of transition-metal (V, Cr, Mn, Y, Nb, Mo) significantly improved the sensitivity of Zr2CF2 to NH3 gas.•Y-doped Zr2CF2 can be used as effective adsorbent to NH3 gas.
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