Insights into magnesium borohydride dehydrogenation mechanism from its partial reversibility under moderate conditions

2020 ◽  
Vol 18 ◽  
pp. 100552
Author(s):  
X. Wang ◽  
X. Xiao ◽  
J. Zheng ◽  
Z. Yao ◽  
M. Zhang ◽  
...  
2021 ◽  
Author(s):  
Kushagra Agrawal ◽  
Alberto Roldan ◽  
Nanda Kishore ◽  
Andrew J Logsdail

The decomposition of formic acid is investigated on the β-Mo<sub>2</sub>C (100) catalyst surface using density functional theory. The dehydration and dehydrogenation mechanism for the decomposition is simulated, and the thermochemistry and kinetics are discussed. The potential energy landscape of the reaction shows a thermodynamically favourable cleavage of H-COOH to form CO; however, the kinetics show that the dehydrogenation mechanism is faster and CO<sub>2</sub> is continuously formed. The effect of HCOOH adsorption on the surface is also analysed, in a temperature-programmed reaction, with the decomposition proceeding at under 350 K and desorption of CO<sub>2</sub> observed.


2021 ◽  
Author(s):  
kun yuan ◽  
pengju hao ◽  
Xiaolin Li ◽  
Yang Zhou ◽  
jiangbo zhang ◽  
...  

Density functional theory (DFT) and periodic slab model were used to study the geometric structure, electronic structure and dehydrogenation mechanism of ammonia adsorption on MoN (0001) surface. The surface energy...


Metals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 559 ◽  
Author(s):  
Qing He ◽  
Dongdong Zhu ◽  
Xiaocheng Wu ◽  
Duo Dong ◽  
Xiaoying Jiang ◽  
...  

A detailed analysis of the dehydrogenation mechanism and reversibility of LiBH4 doped by as-derived Al (denoted Al*) from AlH3 was performed by thermogravimetry (TG), differential scanning calorimetry (DSC), mass spectral analysis (MS), powder X-ray diffraction (XRD), scanning electronic microscopy (SEM), and Fourier transform infrared spectroscopy (FTIR). The results show that the dehydrogenation of LiBH4/Al* is a five-step reaction: (1) LiBH4 + Al → LiH + AlB2 + “Li-Al-B-H” + B2H6 + H2; (2) the decomposition of “Li-Al-B-H” compounds liberating H2; (3) 2LiBH4 + Al → 2LiH + AlB2 + 3H2; (4) LiBH4 → LiH + B + 3/2H2; and (5) LiH + Al → LiAl + 1/2H2. Furthermore, the reversibility of the LiBH4/Al* composite is based on the following reaction: LiH + LiAl + AlB2 + 7/2H2 ↔ 2LiBH4 + 2Al. The extent of the dehydrogenation reaction between LiBH4 and Al* greatly depends on the precipitation and growth of reaction products (LiH, AlB2, and LiAl) on the surface of Al*. A passivation shell formed by these products on the Al* is the kinetic barrier to the dehydrogenation of the LiBH4/Al* composite.


2017 ◽  
Vol 19 (9) ◽  
pp. 6677-6687 ◽  
Author(s):  
Apurva Shantilal Gangrade ◽  
Akhil Aditya Varma ◽  
Nikhil Kishor Gor ◽  
Sweta Shriniwasan ◽  
Sankara Sarma V. Tatiparti

The dehydrogenation mechanism during the incubation period in nanocrystalline MgH2 (low α: converted metal fraction and dα/dt) and the reasons for the occurrence of the incubation period at 320, 350, and 400 °C were investigated.


RSC Advances ◽  
2017 ◽  
Vol 7 (59) ◽  
pp. 36852-36859 ◽  
Author(s):  
Liuting Zhang ◽  
Jiaguang Zheng ◽  
Xuezhang Xiao ◽  
Xiulin Fan ◽  
Xu Huang ◽  
...  

The dehydrogenation temperature and kinetics of LiBH4 could be significantly modified by altering the χp of Li ions.


2006 ◽  
Vol 45 (21) ◽  
pp. 8749-8754 ◽  
Author(s):  
Jun Lu ◽  
Zhigang Zak Fang ◽  
Hong Yong Sohn

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