B2H6 splitting on catalytic surfaces and role of BH3 towards hydrogen spillover

JOURNAL OF POWER SOURCES

卷:455

Article

Erakulan, E. S.¹  Kumar, E. Mathan²  Jena, Puru³  Thapa, Ranjit¹ 

[1] SRM Univ, Dept Phys, Amaravati 522502, Andhra Pradesh, India

[2] SRM Inst Sci & Technol, SRM Res Inst, Kattankulathur 603203, Tamil Nadu, India

[3] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

关键词: Hydrogen storage;    Adsorption;    Catalyst;    Descriptor;    Density functional theory;    Predictive model equation;   

DOI  :  10.1016/j.jpowsour.2020.227973

来源: Elsevier

【 摘 要 】

A fundamental understanding of the spillover mechanism is an open and challenging problem and plays an important role in catalysis. In particular, bond-exchange spillover mechanism is considered to be effective for reversible storage and release of hydrogen at near ambient conditions. For this, three critical steps are needed: finding the right support (acceptor), the right catalyst to split H-2, and ensuring that once H-2 is split, the H atoms can migrate on the surface with the help of secondary catalysts and eventually hydrogenate the entire material. In this paper we address these challenges using density functional theory. We show that BH3, a secondary catalyst, can be produced by symmetrically splitting its stable precursor, B2H6, on doped metal-free surfaces such as graphene and h-BN as well as on MOF5. In addition, to reduce computational cost, we develop structural descriptor and predictive model equation to effectively screen potential BH3 binding sites. Symmetrical splitting of B2H6 on different types of materials can address the hydrogen spillover challenge, making efficient storage of hydrogen possible.

【 授权许可】

Free