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The effective adsorption and decomposition of N2O on Al-decorated graphene oxide under electric field

机译：N2O对电场下铝制石墨烯氧化物的有效吸附和分解

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摘要

The adsorption property and decomposition process of a N2O molecule on Al-decorated graphene oxide (Al@GO) are investigated using first-principles calculations. The physically adsorbed N2O could be decomposed to N-2 molecule and O atom bonded to Al@GO exothermally (2.33 eV per N2O molecule), indicating a stronger interaction of the Al cation and O anion of N2O from that of the reactants. This interaction is enhanced with a positive external electric field, inducing the corresponding higher binding energy and shortened dAl-O. The decomposition barrier of N2O on Al@ GO is about 0.50 eV. In particular, due to the elongated dAl-O and shortened dO-N1 in the transition state, the decomposition barrier is also decreased monotonously with increasing electric field. It is remarkable that the N2O decomposition process becomes almost unimpeded and spontaneous under a positive electric field of 0.50 V angstrom(-1). Al-decorated graphene oxide is expected to be a promising new candidate for N2O decomposition with enhanced adsorption and easier decomposition process.
机译：一个N2O分子对Al-装饰石墨烯氧化物（铝@ GO）的吸附性能和分解过程使用第一原理计算的影响。的物理吸附N2O可以分解为N-2分子和O原子键合到铝@ GO放热（每分子N2O 2.33电子伏特），这表明在Al阳离子的O-阴离子N2O的来自反应物的更强的相互作用和。这种相互作用与正外部电场增强，诱导相应的更高的结合能和缩短DAL-O。 N2O对Al @ GO分解屏障为约0.50电子伏特。特别是，由于在过渡状态下的细长DAL-O和缩短的DO-N1，分解屏障也单调随着电场降低。值得注意的是，该分解N2O过程变得0.50 V埃（-1）的正电场下几乎不受阻碍和自发的。铝装饰的氧化石墨烯有望成为具有增强的吸附和分解，更容易N2O的过程分解有前途的新的候选。

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  • 来源
    《RSC Advances》 |2015年第24期|共6页
  • 作者

    Lv Zhu; Mo Huiyu; Chen Chi; Ji Xiao; Xu Kui; Miao Ling; Jiang Jianjun;

  • 作者单位

    Huazhong Univ Sci &

    Technol Sch Opt &

    Elect Informat Wuhan 430074 Hubei Peoples R China;

    Huazhong Univ Sci &

    Technol Sch Opt &

    Elect Informat Wuhan 430074 Hubei Peoples R China;

    Huazhong Univ Sci &

    Technol Sch Opt &

    Elect Informat Wuhan 430074 Hubei Peoples R China;

    Huazhong Univ Sci &

    Technol Sch Opt &

    Elect Informat Wuhan 430074 Hubei Peoples R China;

    Huazhong Univ Sci &

    Technol Sch Opt &

    Elect Informat Wuhan 430074 Hubei Peoples R China;

    Huazhong Univ Sci &

    Technol Sch Opt &

    Elect Informat Wuhan 430074 Hubei Peoples R China;

    Huazhong Univ Sci &

    Technol Sch Opt &

    Elect Informat Wuhan 430074 Hubei Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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