Hydrogen adsorption on palladium anchored defected graphene with B-doping: A theoretical study. (19th February 2015)

• Record Type: Journal Article
• Authors: Zhou, Qingxiao; Wang, Chaoyang; Fu, Zhibing; Yuan, Lei; Yang, Xi; Tang, Yongjian; Zhang, Hong
• Is Part Of: International journal of hydrogen energy. Volume 40:Number 6(2015)
• Page Start: 2473
• Page End: 2483
• Publication Date: 2015-02-19
• Subjects: Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2014.12.071
• Languages: English
• ISSNs: 0360-3199

Abstract

<abstract xml:lang="en" abstract-type="author" id="abs0010"> <title id="sectitle0010">Abstract</title> <sec> <p id="abspara0010">The effect of a combination of B-doping and vacancy-defect on the atomic adsorption of hydrogen on Pd-decorated graphene have been investigated using density functional theory simulations. The introducing of defect and B-dopant enhanced the adsorption of hydrogen molecule and the PDOS results indicated that the enhancement was contributed by the hybridization of B and H atoms. Furthermore, the adsorption of hydrogen molecule on Pd-decorated double-vacancy (DV) defective graphene lead to dissociated and chemisorbed states with the two separated H atoms bonding to the C atoms at vacancy sites. Interestingly, the B-doping decreased the interaction between the Pd-adatom and the defected graphene but increased the stability of the adsorption of dissociated H₂. The activated states of H₂ molecule occurred in the adsorption on single-vacancy (SV) defected graphene with stretched H–H bonds. Our results provide a potential approach for the engineering of graphene for hydrogen storage applications.</p> </sec> </abstract>