论文标题
发现用于氢存储的纳米记烯解决低可逆性问题
Discovery of nanographene for hydrogen storage solving low reversibility issues
论文作者
论文摘要
我们发现，基于密度功能理论计算，在以空位为中心的六角形扶手椅纳米仪（VANG）中发现氢摄取释放酶的可逆性良好。 Vang在中心具有三重氢化的空缺（V $ _ {111} $），并充当自催化特性，以减少氢摄取释放的激活屏障。我们在氢气吸收1.19 eV的活化能屏障几乎相等的值中发现了出色的特征，在V $ _ {111} $上释放氢的1.25 eV。脱氢作用显示出略有放热，并且氢化变得略微吸热，表明氢摄取释放的效率。在高氢的覆盖范围内，形成了五级氢化空缺（V $ _ {221} $），并在平面内和扶手椅边缘中有一些氢化。该结构从平面内产生放热的氢释放，其能屏障不超过2 eV。这一发现可能解决了有机化学氢化物作为氢存储材料的低可逆性问题。
We found good reversibility of hydrogen uptake-release in vacancy-centered hexagonal armchair nanographene (VANG) based on density functional theory calculation. VANG has a triply hydrogenated vacancy (V$_{111}$) at the center and acts as a self-catalytic property to reduce an activation barrier of hydrogen uptake-release. We found remarkable features in an almost equal value of the activation energy barrier of 1.19 eV for hydrogen uptake and 1.25 eV for hydrogen release on V$_{111}$ of VANG. The dehydrogenation showed slightly exothermic and the hydrogenation became slightly endothermic, suggesting the efficiency of hydrogen uptake-release. In high hydrogen coverage, the quintuply hydrogenated vacancy (V$_{221}$) is formed with some hydrogenated located in the in-plane and armchair edges. This structure produces an exothermic hydrogen release from the in-plane with an energy barrier of not more than 2 eV. This finding potentially addresses the low reversibility issues in the organic chemical hydrides as hydrogen storage materials.
