在官能团（F、Cl、OH）影响下，钇碳化物MXene中的可逆储氢
Reversible hydrogen storage in YC MXene under the influence of functional groups (F, Cl, OH).
作者信息
Thanasarnsurapong Thanasee, Sringamprom Suchanuch, Sirisaksoontorn Weekit, Jungthawan Sirichok, Kaewmaraya Thanayut, Boonchun Adisak
机构信息
Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, 10900, Thailand.
Department of Chemistry, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, 10900, Thailand.
出版信息
Sci Rep. 2024 Oct 23;14(1):24971. doi: 10.1038/s41598-024-75662-0.
The hydrogen storage potential of the bare MXenes YC and terminated YCT, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations. The interaction of the H-molecules on the YC-family was investigated within the projected density of states. Only bare YC and YC(OH) provided Kubas-type interactions. The calculated maximum capacity of H in bare YC can reached up to 5.041 wt%, whereas the reversible capacity of H was up to 2.036 wt%. In YC(OH), the maximum capacity of H storage is 3.477 wt% and the reversible capacity was 1.769 wt%. This indicated that YC and YC(OH) are practical candidates for hydrogen storage applications.
使用密度泛函理论（DFT）研究了裸MXenes YC以及端基为O、OH或F的YCT的储氢潜力。通过从头算分子动力学模拟来模拟氢吸附和解吸行为。在投影态密度范围内研究了H分子在YC族上的相互作用。只有裸YC和YC(OH)提供了库巴斯型相互作用。计算得出裸YC中H的最大容量可达5.041 wt%，而H的可逆容量可达2.036 wt%。在YC(OH)中，储氢的最大容量为3.477 wt%，可逆容量为1.769 wt%。这表明YC和YC(OH)是储氢应用的实际候选材料。
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