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Dissociative Adsorption of Molecular Hydrogen on BN-Doped Graphene-Supported Aluminum Clusters
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1021/acs.jpcc.7b07789 Deepak Kumar 1 , Sailaja Krishnamurty 2 , Sourav Pal 3
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1021/acs.jpcc.7b07789 Deepak Kumar 1 , Sailaja Krishnamurty 2 , Sourav Pal 3
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The present work demonstrates dissociative adsorption of molecular hydrogen on supported and unsupported aluminum clusters (Aln, n = 4–8, 13) using density functional theory based calculations. The studies reveal that the presence of a BN-doped graphene surface support reduces the dissociative adsorption barrier of the bond in molecular hydrogen on even atom clusters. In particular, supported Al6 demonstrates a barrier-less dissociative adsorption toward the H2 molecule. These results demonstrate the excellent potential of supported Al nanoparticles for hydrogen storage and also the potential of doped graphene systems are catalyzing supports.
中文翻译：
BN掺杂石墨烯负载的铝簇上分子氢的解离吸附
本工作通过基于密度泛函理论的计算论证了分子氢在有支持和无支持的铝团簇（Al n，n = 4-8，13）上的解离吸附。研究表明，BN掺杂的石墨烯表面载体的存在降低了偶数原子簇上分子氢中键的解离吸附势垒。特别地，负载的Al 6表现出对H 2分子的无障碍解离吸附。这些结果证明了负载的Al纳米颗粒具有极好的储氢潜力，并且掺杂的石墨烯体系的潜力也正在催化载体。
更新日期：2017-11-16
中文翻译：
BN掺杂石墨烯负载的铝簇上分子氢的解离吸附
本工作通过基于密度泛函理论的计算论证了分子氢在有支持和无支持的铝团簇（Al n，n = 4-8，13）上的解离吸附。研究表明，BN掺杂的石墨烯表面载体的存在降低了偶数原子簇上分子氢中键的解离吸附势垒。特别地，负载的Al 6表现出对H 2分子的无障碍解离吸附。这些结果证明了负载的Al纳米颗粒具有极好的储氢潜力，并且掺杂的石墨烯体系的潜力也正在催化载体。
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