期刊
SMALL
卷 14, 期 15, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.201702863
关键词
hydrogen storage; multiscale simulations; pillared boron nitride
类别
资金
- Rice University
- US National Science Foundation [1538312]
- NIH [NCRR S10RR02950]
- IBM Shared University Research (SUR) Award
- CISCO
- Qlogic and Adaptive Computing
- Data Analysis and Visualization Cyber infrastructure - NSF [OCI-0959097]
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1538312] Funding Source: National Science Foundation
Hydrogen is an ideal synthetic fuel because it is lightweight, abundant and its oxidation product (water) is environmentally benign. However, its utilization is impeded by the lack of an efficient storage device. A new building block approach is proposed for an exhaustive search of optimal hydrogen uptakes in a series of low density boron nitride (BN) nanoarchitectures via extensive 3868 ab initio-based multiscale simulations. By probing various geometries, temperatures, pressures, and doping ratios, these results demonstrate a maximum uptake of 8.65 wt% at 300 K, the highest hydrogen uptake on sorbents at room temperature without doping. Li+ doping of the nanoarchitectures offers a set of optimal combinations of gravimetric and volumetric uptakes, surpassing the US Department of Energy targets. These findings suggest that the merger of energetic affinity and optimal geometry in BN building blocks overcomes the intrinsic limitations of sorbent materials, putting hybrid BN nanoarchitectures on equal footing with hydrides while demonstrating a superior capacity-kinetics-thermodynamics relationship.
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