Effect of Particle Size on Hydrogen Release from Sodium Alanate Nanoparticles

被引：82

作者：

Mueller, Tim ^{[1
]}

Ceder, Gerbrand ^{[1
]}

机构：

[1] MIT, Cambridge, MA 02139 USA

来源：

ACS NANO | 2010年 / 4卷 / 10期

关键词：

sodium alanate; NaAlH4; Na3AlH6; sodium hydride; NaH; aluminum; Al; hydrogen storage; cluster expansion; nanoparticle; density functional theory; surface energy; fuel cell; TOTAL-ENERGY CALCULATIONS; PHASE-STABILITY; 1ST-PRINCIPLES; METALS; NAALH4;

D O I：

10.1021/nn101224j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory and the cluster expansion method are used to model 2-10 nm sodium alanate (NaAlH4) nanoparticles and related decomposition products Na3AlH6, NaH, and Al. While bulk sodium alanate releases hydrogen in a two-step process, our calculations predict that below a certain size sodium alanate nanoparticles decompose in a single step directly to NaH, Al, and H-2 due to the effect of particle size on decomposition thermodynamics. This may explain why sodium alanate nanoparticles, unlike bulk sodium alanate, have been observed to release hydrogen in the operating temperature range of proton exchange membrane fuel cells. In addition, we identify low-energy surfaces that may be important for the dynamics of hydrogen storage and release from sodium alanate nanoparticles.

引用

页码：5647 / 5656

页数：10

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