助剂La协同Ni(211)表面上C的氧化消除机理

The Mechanism Study of C Elimination on Ni(211)Modified by Promoter La

智翠梅 ¹樊丽花 ¹丁佳瑛 ¹杨雯¹

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作者信息

1. 太原科技大学化学工程与技术学院,太原 030024
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摘要

通过密度泛函理论(DFT)计算,研究了La/Ni(211)和表面Ni(211)上C氧化与成核过程.结果表明,Ni(211)面上因C成核先于C消除发生而导致积碳,在助剂La掺杂的La/Ni(211)面上,C氧化优先于C成核,助剂La能协同Ni促进C氧化而除去表面C.究其原因,La的掺杂,改变了Ni(211)的d带平均能,获得Ni对C氧化产物CO的强吸附,促进了C氧化除去表面C反应的发生.基于此,为Ni表面提供丰富的O物种是增强Ni表面抗积碳的有效措施.

Abstract

The mechanisms of the accumulation and elimination of the surface C are systematically investigated using density functional theory on La/Ni(211)and Ni(211).The results signify that the C accumulation is prior to the C elimination on Ni(211),thankfully,when the La promoter is added to Ni(211),the surface C is preferen-tially oxidized to CO compared with the C aggregation to produce C2,indicating that carbon deposition not occur on La/Ni(211)in the presence of O.That is because the introduction La into Ni(211)can improve the oxidation of the surface C and strengthen the adsorption of the generated CO on La/Ni(211).Thus,it is effective to provide the enough O to inhibit carbon deposition on Ni(211)modified by promoter La.

关键词

表面C/C聚集/C消除/助剂La

Key words

the surface C/C accumulation/C elimination/the promoter La

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出版年

2024

太原科技大学学报

太原科技大学

太原科技大学学报

影响因子：0.342

ISSN：1673-2057

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