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首页> 外文期刊>Nanotechnology >Single and double boron atoms doped nanoporous C2N-h2D electrocatalysts for highly efficient N-2 reduction reaction: a density functional theory study
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Single and double boron atoms doped nanoporous C2N-h2D electrocatalysts for highly efficient N-2 reduction reaction: a density functional theory study

机译：单硼原子掺杂纳米多孔C2N-H2D电催化剂，用于高效N-2还原反应：密度函数理论研究

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摘要

The electrocatalytical process is the most efficient way to produce ammonia (NH3) under ambient conditions, but developing a highly efficient and low-cost metal-free electrocatalysts remains a major scientific challenge. Hence, single atom and double boron (B) atoms doped 2D graphene-like carbon nitride (C2N-h2D) electrocatalysts have been designed (B@C2N and B-2@C2N), and the efficiency of N-2 reduction reaction (NRR) is examined by density functional theory calculation. The results show that the single and double B atoms can both be strongly embedded in natural nanoporous C2N with superior catalytic activity for N-2 activation. The reaction mechanisms of NRR on the B@C2N and B-2@C2N are both following an enzymatic pathway, and B-2@C2N is a more efficient electrocatalyst with extremely low overpotential of 0.19 eV comparing to B@C2N (0.29 eV). In the low energy region, the hydrogenation of N-2 is thermodynamically more favorable than the hydrogen production, thereby improving the selectivity for NRR. Based on these results, a new double-atom strategy may help guiding the experimental synthesis of highly efficient NRR electrocatalysts.
机译：该电催化过程是最有效的方式在环境条件下产生氨（NH3），但开发高效，低成本的无金属电催化剂仍然是一个重大的科学挑战。因此，单原子和双硼（B）原子掺杂的2D石墨烯状碳氮化物（C2N-H2D）电催化剂已经被设计（B @ C2N和B-2 @ C2N），和N-2的还原反应的效率（NRR ）通过密度泛函理论计算审查。结果表明，单和双B原子都可以被强烈地嵌入在具有优异的催化活性的天然纳米多孔C2N为N-2的激活。 NRR中的B @ C2N和B-2 @ C2N上的反应机理都下列酶促途径，和B-2 @ C2N是一种更有效的电催化剂具有极低的超电势0.19 eV的比较到B @ C2N（0.29 eV）的。在低能量区域中，N-2的氢化是热力学上比氢产生更有利的，从而提高NRR选择性。基于这些结果，新的双原子策略可以帮助引导高效NRR电催化剂的实验合成。

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  • 来源
    《Nanotechnology》 |2019年第33期|共13页
  • 作者

    Cao Yongyong; Deng Shengwei; Fang Qiaojun; Sun Xiang; Zhao ChenXia; Zheng Jingnan; Gao Yijing; Zhuo Han; Li Yuejin; Yao Zihao; Wei Zhongzhe; Zhong Xing; Zhuang Guilin; Wang Jianguo;

  • 作者单位

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

    Zhejiang Univ Technol Coll Chem Engn Inst Ind Catalysis State Key Lab Breeding Base Green Chem Synth Tech Hangzhou 310014 Zhejiang Peoples R China;

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  • 正文语种 eng
  • 中图分类 特种结构材料;
  • 关键词

    boron; C2N; metal-free; ammonia; N-2 reduction reaction;

    机译：硼;C2N;无金属;氨;N-2还原反应;

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