Citation: Chaozheng He, Quan Zhang, Jinrong Huo, Ling Fu. An efficient single atom catalysts Os/P₃C sheet for ammonia borane dehydrogenation[J]. Chinese Chemical Letters, ;2022, 33(6): 3281-3286. doi: 10.1016/j.cclet.2022.02.055 shu

An efficient single atom catalysts Os/P₃C sheet for ammonia borane dehydrogenation

Chaozheng He ^a ,
Quan Zhang ^a ,
Jinrong Huo ^{a, b, *,} ,
Ling Fu ^{c, **,}

a.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Institute of Environment and Energy Catalysis, Xi'an Technological University, Xi'an 710021, China
b.
School of Sciences, Xi'an Technological University, Xi'an 710021, China
c.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China

huojinrong@xatu.edu.cn

ful263@nenu.edu.cn

Received Date: 4 January 2022
Revised Date: 8 February 2022
Accepted Date: 21 February 2022
Available Online: 23 February 2022

Figures(4)

Ammonia borane (NH₃BH₃, AB) has been considered to be a promising chemical hydrogen storage material. Based on density functional theory, a series of transition metal atoms supported P₃C (P₃C_O) sheet is systematically investigated to screen out the most promising catalyst for dehydrogenation of AB. The results indicate that the Os/P₃C and Os/P₃C_O could be an efficient single atom catalyst (SACs) and the stepwise reaction pathway with free energy barrier of 2.07 and 1.54 eV respectively. Remarkably, the rate constant further quantitatively confirmed the real situation of the first step of dehydrogenation of AB on the Os/P₃C and Os/P₃C_O substrates. We found that k_f1 at 400 K is equivalent to k_f2 at 800 K, which greatly improves the temperature of the first step of AB dehydrogenation on P₃C_O. We hope this work can provide a promising method for the design of catalysts for AB dehydrogenation reactions on the surface of two-dimensional materials (2D).
- Ammonia borane,
- Two-dimensional materials,
- Dehydrogenation,
- Single atom catalyst,
- Microkinetic model
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An efficient single atom catalysts Os/P3C sheet for ammonia borane dehydrogenation

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An efficient single atom catalysts Os/P₃C sheet for ammonia borane dehydrogenation