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Acetic acid on silicon (001): An exercise in chemical analogy

机译:硅上的乙酸(001):进行化学类比的练习

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摘要

Using the acetic acid/Si(001) system as an illustrative example, we discuss the limits and opportunities of "chemical analogy" as a paradigm to rationalize chemisorption processes on surfaces. Recent proposals that acetic acid chemisorption results in a bidentate, single-dehydrogenated product are based on earlier findings for the acetic acid/Ge(001) system. In contrast, the well-characterized reaction of acetone with Si(001) suggests that acetic acid chemisorption leads to the loss of two hydrogen atoms from the molecule. Density-functional calculations resolve this ambiguity, finding the latter structure model to be thermodynamically preferred and kinetically viable.
机译:以乙酸/ Si(001)系统为例,我们讨论了“化学类比”作为合理化表面化学吸附过程的范式的局限性和机遇。乙酸化学吸附可产生双齿单脱氢产物的最新提议是基于乙酸/ Ge(001)系统的早期发现。相反,丙酮与Si(001)的特征明确的反应表明,乙酸的化学吸附会导致分子中失去两个氢原子。密度函数计算解决了这种歧义,发现后一种结构模型在热力学上是优选的,并且在动力学上是可行的。

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  • 来源
    《Physical review》 |2011年第15期|p.153302.1-153302.6|共6页
  • 作者单位

    Centre for Quantum Computation and Communication Technology, School of Physics, The University of Sydney, Sydney NSW 2006, Australia;

    School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan 2308, Australia;

    School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan 2308, Australia,Institute of Physics, Poznan University of Technology, Poznan, Poland;

    London Centre for Nanotechnology, University College London, London WC1H OAH, United Kingdom,Department of Physics and Astronomy, University College London WCIE 6BT, United Kingdom;

    School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan 2308, Australia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    ab initio calculations of adsorbate structure and reactions; semiconductor surfaces;

    机译:从头计算吸附物的结构和反应;半导体表面;

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