DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier  

作　　者：Ahlam Abdulmonem Ahmed EL-Barbary Mohammed Ahmed Alkhateeb Ahlam Abdulmonem Ahmed EL-Barbary;Mohammed Ahmed Alkhateeb(Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt;Physics Department, Faculty of Science, Jazan University, Jazan, Saudi Arabia;Physics Department, Faculty of Education and Science, Taiz University, Taiz, Yemen)

机构地区：[1]Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt [2]Physics Department, Faculty of Science, Jazan University, Jazan, Saudi Arabia [3]Physics Department, Faculty of Education and Science, Taiz University, Taiz, Yemen

出　　处：《Graphene》2021年第4期49-60,共12页石墨烯（英文）

摘　　要：We have investigated the high capacity of Selenium atom (Se) doped nanocones surfaces as hydrogen storage systems. Hydrogen is a clean source of energy and it is derived from diverse domestic and sustainable resources. Hence, it can use as a viable alternative to fossil fuels. Therefore, the hydrogen storage on pure and doped Se-CNCs, BNNCs and SiCNCs was studied by density functional theory (DFT) method. The obtained results show that the lowest adsorption energy and the highest surface reactivity are <span style="color:#4F4F4F;font-family:-apple-system, " font-size:16px;white-space:normal;background-color:#ffffff;"="">-</span>31.03 eV and 39.73 Debye for Se-Si_{<span style="font-family:Verdana;">34</span>}<span style="font-family:Verdana;">C</span>_{<span style="font-family:Verdana;">41</span>}<span style="font-family:Verdana;">H</span>_{<span style="font-family:Verdana;">9</span>}<span style="font-family:Verdana;">-M1 with disclination angle 300<span style="color:#4F4F4F;font-family:-apple-system, " font-size:16px;white-space:normal;background-color:#ffffff;"="">°</span>, respectively. Therefore, one can conclude that the doped Se-SiCNCs are good candidate for hydrogen storage. This finding was also confirmed by using the molecular orbital analysis. It is found that doping NCs with Se atom results in increasing the electron density around the Se atom and leading to increase the hydrogen storage capacity. The new understanding of highly efficient hydrogen storage for doped Se-SiCNCs, will be useful for the future synthesis of nancones with high performance for H</span>_{<span style="font-family:Verdana;">2</span>}<span style="font-family:Verdana;"> energy storage.</span>We have investigated the high capacity of Selenium atom (Se) doped nanocones surfaces as hydrogen storage systems. Hydrogen is a clean source of energy and it is derived from diverse domestic and sustainable resources. Hence, it can use as a viable alternative to fossil fuels. Therefore, the hydrogen storage on pure and doped Se-CNCs, BNNCs and SiCNCs was studied by density functional theory (DFT) method. The obtained results show that the lowest adsorption energy and the highest surface reactivity are <span style="color:#4F4F4F;font-family:-apple-system, " font-size:16px;white-space:normal;background-color:#ffffff;"="">-</span>31.03 eV and 39.73 Debye for Se-Si_{<span style="font-family:Verdana;">34</span>}<span style="font-family:Verdana;">C</span>_{<span style="font-family:Verdana;">41</span>}<span style="font-family:Verdana;">H</span>_{<span style="font-family:Verdana;">9</span>}<span style="font-family:Verdana;">-M1 with disclination angle 300<span style="color:#4F4F4F;font-family:-apple-system, " font-size:16px;white-space:normal;background-color:#ffffff;"="">°</span>, respectively. Therefore, one can conclude that the doped Se-SiCNCs are good candidate for hydrogen storage. This finding was also confirmed by using the molecular orbital analysis. It is found that doping NCs with Se atom results in increasing the electron density around the Se atom and leading to increase the hydrogen storage capacity. The new understanding of highly efficient hydrogen storage for doped Se-SiCNCs, will be useful for the future synthesis of nancones with high performance for H</span>_{<span style="font-family:Verdana;">2</span>}<span style="font-family:Verdana;"> energy storage.</span>

关 键 词：CNCs BNNCs SiCNCs DFT Hydrogen Adsorption Hydrogen Storage Se-NCs 

分 类 号：O64[理学—物理化学]