Naphthalene on Ni(111): Experimental and Theoretical Insights into Adsorption, Dehydrogenation, and Carbon Passivation
Naphthalene on Ni(111): Experimental and Theoretical Insights into Adsorption, Dehydrogenation, and Carbon Passivation
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DOI：
10.1021/acs.jpcc.7b07757
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发表时间：
2017-09
影响因子：
3.7
通讯作者：
M. Yazdi;P. H. Moud;K. Marks;W. Piskorz;H. Öström;T. Hansson;A. Kotarba;K. Engvall;M. Göthelid
中科院分区：
文献类型：
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作者：
M. Yazdi;P. H. Moud;K. Marks;W. Piskorz;H. Öström;T. Hansson;A. Kotarba;K. Engvall;M. Göthelid
在生物质气化中减少焦油并且还分解较轻烃的有吸引力的解决方案是二次催化重整，将烃转化为有用的永久气体。尽管它在化石燃料催化蒸汽重整中已经应用了很长时间，但对催化过程的了解仍然有限。萘是典型存在于生物质气化气体中，为了进一步理解萘转化的基本步骤，我们研究了萘在Ni（111）上的吸附、脱氢和钝化的温度依赖性。采用程序升温脱附（TPD）和扫描隧道显微镜（STM）技术，结合密度泛函理论（DFT），在110 ~ 780 K的真空环境中对纳米结构进行了研究。室温下的吸附结果在平坦的萘单分子层。密度泛函理论支持双桥[7]几何结构，但势能面相当光滑，其他吸附几何结构可能共存。DFT还显示，
An attractive solution to mitigate tars and also to decompose lighter hydrocarbons in biomass gasification is secondary catalytic reforming, converting hydrocarbons to useful permanent gases. Albeit that it has been in use for a long time in fossil feedstock catalytic steam reforming, understanding of the catalytic processes is still limited. Naphthalene is typically present in the biomass gasification gas and to further understand the elementary steps of naphthalene transformation, we investigated the temperature dependent naphthalene adsorption, dehydrogenation and passivation on Ni(111). TPD (temperature-programmed desorption) and STM (scanning tunneling microscopy) in ultrahigh vacuum environment from 110 K up to 780 K, combined with DFT (density functional theory) were used in the study. Room temperature adsorption results in a flat naphthalene monolayer. DFT favors the dibridge[7] geometry but the potential energy surface is rather smooth and other adsorption geometries may coexist. DFT also reveals...