Catalytic activation of O <ce:inf loc='post'>2</ce:inf> molecule by transition metal atoms deposited on the outer surface of BN nanocluster

Akbar Omidvar

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Catalytic activation of O 2 molecule by transition metal atoms deposited on the outer surface of BN nanocluster

机译：催化活化O 2 通过过渡金属原子沉积在BN纳米光栅外表面上的过渡金属原子

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Graphical abstract

Catalytic dissociation of O2is an essential step for the oxygen reduction reaction in the fuel cells.

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Highlights

?The stability and electronic properties of metal/BN clusters were studied.

?Transition metal deposition enhances the reactivity of BN cluster.

?The O2dissociation on the surface of metal/BN clusters has been investigated.

?The Fe supported on BN cluster can act as driving force for O2dissociation.

Abstract

The activation of

机译：<！[cdata [

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O 2 是氧还原的重要步骤燃料电池中的反应。显示省略

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？金属/ BN簇的稳定性和电子性质研究了。

？转换金属沉积增强了BN簇的反应性。

？ O 2 金属/ BN簇表面的解离。

？ BN集群支持的FE可以充当O 2 解离的动力。摘要

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来源
《Journal of molecular graphics & modelling》 |2017年第2017期|共7页
作者
Akbar Omidvar;
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作者单位

Young Researchers and Elite Club Lahijan Branch Islamic Azad University;

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原文格式 PDF
正文语种 eng
中图分类分子生物学;计算技术、计算机技术;
关键词
Oxygen reduction reaction; O2dissociation; Fuel cell; Density functional theory;

机译：氧还原反应;O2Dissociation;燃料电池;密度函数理论;

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专利

1. Catalytic activation of O 2 molecule by transition metal atoms deposited on the outer surface of BN nanocluster [J] . Akbar Omidvar Journal of molecular graphics & modelling . 2017,第期

机译：催化活化O 2 通过过渡金属原子沉积在BN纳米光栅外表面上的过渡金属原子
2. 20) and exohedral (TM-C 20) metallofullerene derivatives of C 20: TM=Group 11 and 12 transition metal atoms/ions]]> [J] . Mariela Gonzalez, Samantha Lujan, Kyle A. Beran Computational & theoretical chemistry . 2017,第期

机译：<！[CDATA [调查ENDOHEDRAL的分子结构，电子性质和能量稳定性（TM @ C 20 ）和EXOHEDRAL（TM-C 20 ）C 20 ：TM =组11和12过渡金属原子/离子]] >
3. 55Ni 20Al 25 and Cu 46Zr 46Al 8 metallic glasses]]> [J] . H.Y. Xu, M.Z. Li Intermetallics . 2018,第期

机译：“> Al 25 和 46 ZR 46 AL 8 金属眼镜]]>
4. Energy-band parameter of atomic layer deposited Al2O3 sulphur passivated molecular beam epitaxially grown (110) In0.53Ga0.47As surfaces [C] . Yen-Chun Fu, Peralagu Uthayasankaran, Ignatova Olesya, Conference on Ph. D. Research in Microelectronics and Electronics . 2015

机译：原子层沉积的Al 2 O 3 和硫钝化分子束外延生长的能带参数（110）In 0.53 Ga 0.47 作为表面
5. Surface structures from low energy electron diffraction: Atoms, small molecules and an ordered ice film on metal surfaces. [D] . Materer, Nicholas F. 1995

机译：低能电子衍射的表面结构：金属表面上的原子，小分子和有序的冰膜。
6. Correlation between catalytic activity and bonding and coordination number of atoms and molecules on transition metal surfaces: Theory and experimental evidence [O] . L. M. Falicov, G. A. Somorjai 1985

机译：催化活性与过渡金属表面原子和分子的配位与配位数之间的相关性：理论和实验证据
7. Correlation between catalytic activity and bonding and coordination number of atoms and molecules on transition metal surfaces: Theory and experimental evidence [O] . Falicov, L. M., Somorjai, G. A. 1985

机译：催化活性与过渡金属表面原子和分子的配位与配位数之间的相关性：理论和实验证据

Catalytic activation of O 2 molecule by transition metal atoms deposited on the outer surface of BN nanocluster

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