Monolayer graphitic germanium carbide (g-GeC): the promising cathode catalyst for fuel cell and lithium–oxygen battery applications†,Journal of Materials Chemistry A

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Monolayer graphitic germanium carbide (g-GeC): the promising cathode catalyst for fuel cell and lithium–oxygen battery applications†
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2018-01-02 00:00:00 , DOI: 10.1039/c7ta10118j
Yujin Ji _{1,

2,

3,

4,

5} , Huilong Dong _{1,

2,

3,

4,

5} , Tingjun Hou _{1,

2,

3,

4,

5} , Youyong Li _{1,

2,

3,

4,

5}

Affiliation

Designing and searching high-efficient metal-free oxygen reduction reaction (ORR) catalysts are demanding objectives for academic and industrial researches. Herein, the ORR mechanism of monolayer graphitic germanium carbide (g-GeC) was studied by first-principles calculations. The monolayer g-GeC possesses excellent electro-catalytic properties that originate from the charge redistribution due to electronegativity difference. Adsorption and dissociation of oxygen can easily take place at room temperature, which facilitates the subsequent ORR catalysis. The feasibility and activity of monolayer g-GeC as a cathode catalyst in fuel cells and nonaqueous Li–O₂ batteries were evaluated by plotting free energy diagrams. The calculation results revealed that the g-GeC displays very low overpotentials that are comparable to Pt-based catalysts. This study provides a novel understanding of the electrochemical performance of g-GeC materials, and suggests its great potential as a metal-free ORR catalyst to substitute the traditional Pt-based catalysts.

中文翻译：

单层石墨碳化锗（g-GeC）：在燃料电池和锂氧电池应用中很有希望的阴极催化剂†

设计和搜索高效的无金属氧还原反应（ORR）催化剂是学术和工业研究的目标。在此，通过第一性原理计算研究了单层石墨碳化锗（g-GeC）的ORR机理。单层g-GeC具有出色的电催化性能，这是由于电负性差异引起的电荷再分布所致。氧的吸附和离解很容易在室温下发生，这有利于后续的ORR催化。单层g-GeC作为燃料电池和非水Li–O ₂阴极催化剂的可行性和活性通过绘制自由能图来评估电池。计算结果表明，g-GeC的超电势极低，可与基于Pt的催化剂相比。这项研究对g-GeC材料的电化学性能提供了新颖的理解，并暗示了其作为无金属ORR催化剂替代传统Pt基催化剂的巨大潜力。

更新日期：2018-01-02

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