Naqvi Syeda Rabab, Rao Gollu Sankar, Luo Wei, Ahuja Rajeev, Hussain Tanveer
Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, SE-751 20, Uppsala, Sweden.
Department of Physics, University of Basel, Basel-, 4056, Switzerland.
Chemphyschem. 2017 Mar 3;18(5):513-518. doi: 10.1002/cphc.201601063. Epub 2017 Jan 18.
First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li F, to study their hydrogen (H ) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400 K. On the other hand, Li F molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H molecules around the Li and Na atoms, with H adsorption energies ranging from 0.20 to 0.28 eV, which is desirable for an efficient H storage material.
对用小分子（如OLi、ONa和LiF）功能化的六方氮化硼（h-BN）片进行了第一性原理电子结构计算，以研究它们的储氢性能。我们发现OLi和ONa以合理的大吸附剂间距强烈吸附在h-BN片上，这对于储氢是有利的。从头算分子动力学（MD）模拟进一步证实了OLi-BN和ONa-BN体系在400 K时的结构稳定性。另一方面，LiF分子在较高温度下在h-BN表面形成团簇。我们进行了巴德电荷研究，以探索功能化分子与h-BN片之间的结合性质。态密度（DOS）表明，每种类型分子的双面覆盖使功能化的h-BN片变成金属。OLi-BN和ONa-BN的氢化表明，功能化体系在Li和Na原子周围吸附多个H分子，H吸附能范围为0.20至0.28 eV，这对于高效储氢材料是有利的。
