A DFT Study of Bismuthene for Hydrogen Storage Applications.

In recent time due to the increasing population of world leading towards extensive use of fossil fuels because of non-stop energy demands. And it is expected the deprivation and deficiencies of oil, natural gas and coal reservoirs for next centuries. The more use of fossil fuels leading to the excessive emission of harmful gases such as carbon mono oxide, carbon dioxide and sulphur oxides and many others. These oxides causes of serious environmental issues as global warming and greenhouse effect. The destruction caused by fossil fuels could be recompensed by use of other energy alternatives, a few of them as solar energy, bio energy, wind energy, nuclear energy as well as hydrogen energy. Contemporary researchers are trying to resolve this issue and to find a kind of energy source that should must be high efficient, environment friendly and above all easy to transport. In particular hydrogen is the hopeful candidate among the different attractive alternative sources owing to possible clean energy source, no production of greenhouse gases, moreover abundant in nature; high energy efficient and mainly hydrogen cam produce three times more energy as compare to hydrocarbons. In the recent years two dimensional materials has been attracted a lot of attentions and interest of researchers because of their novel properties such as, reliable layered structure, large surface to volume ratios, significant physical as well as chemical properties, and novel electronic and optical properties with many others as compared to other bulk materials. It is noteworthy to mention that these properties are keen important and required for various demanding applications for example in the field of super capacitor electrodes along lithium and sodium ion based capacitors, chemical sensors including many gas sensor devices, and energy storage.  So I have decided to work on hydrogen adsorption on 2D material buckle Bismuthene (b-Bi) from group 5-A pnictogens which shows physisorption process with hydrogen molecules. Bismuthene is high thermally stable material, moreover it’s reported theoretically that bismuthene preserves its structural reliability at high temperatures. In addition to due to large surface to volume ratio b-Bi has a number of possible active sites to adsorb hydrogen molecules. But pristine bismuthene (b-Bi) yields very low values of adsorption energy, and hydrogen storage capacities. As a result recently many researchers worked on efficiency of hydrogen storage and they improved the hydrogen storage by having physisorption by decoration the surface of 2D materials with alkali, alkaline earth and transition metals but important to familiarized with no cluster formation of theses metals on surface of 2D materials. In order to obtain high energy values and hydrogen storage capacities I did metal alkali metal decoration of surface of bismuthene (b-Bi). This metal decoration has been shown as below,

(a, b, c) shows the optimized structures of AM (Li / Na / K) decorated b-Bi.

While on the other hand metal decorated bismuthene maximally bind five number of hydrogen molecules as given in figure below,

The figure e, j, o shows the Li, Na and K decorated b-Bi.

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