Mechanistic insights into the dominant reaction route and catalyst deactivation in biogas reforming using ab initio microkinetic modeling

Jalid Fatima; Haider M. Ali; Alam Md ImteyazKhan Tuhin S.

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Mechanistic insights into the dominant reaction route and catalyst deactivation in biogas reforming using ab initio microkinetic modeling

机译：机械的见解主要反应在沼气路线和催化剂失活改革使用从头开始microkinetic建模

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An ab initio microkinetic model (MKM) is developed to understand the reactivity trends of the terrace (111) and step (211) sites of transition metal catalysts for biogas reforming (BGR) to produce syngas. Over the (111) sites, Ni, Rh and Pd show high turnovers for CH4 consumption (>1 s(-1)), however, with enhanced coke formation (>0.1 s(-1)). In comparison, Co and Ru exhibit reduced coke formation rates (1 s(-1)) via methane dissociation. Here also on the (211) surface, Ru shows significantly reduced coke formation rates (0.1 s(-1)).

机译：一个从头开始microkinetic模型(MKM)理解的反应趋势平台(111)和步骤(211)网站的过渡金属催化剂沼气改革(BGR)生产合成气。Pd显示高失误CH4消费(> 1(1)),然而,随着增强焦炭的形成(> 0.1(1))。减少焦炭的形成率( 1 s(1)通过甲烷分解。表面上看,俄文显示显著降低焦炭形成率(0.1 s(1))。

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来源
《Catalysis science & technology》 |2021年第6期|2130-2143|共14页
作者
Jalid Fatima; Haider M. Ali; Alam Md ImteyazKhan Tuhin S.;
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作者单位

Indian Inst Technol Delhi, Renewable Energy & Chem Lab, Dept Chem Engn, Delhi 110016, India;

Indian Inst Petr, Light Stock Proc Div, CSIR, Dehra Dun 248005, Uttar Pradesh, India;

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正文语种英语
中图分类汉语教学;
关键词
Coke; transition metal; ReformingSynthesis gasmethaneRutheniumBiogasCatalyst deactivation;

机译：可口可乐,过渡金属;ReformingSynthesisgasmethaneRutheniumBiogasCatalyst失活;

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Mechanistic insights into the dominant reaction route and catalyst deactivation in biogas reforming using ab initio microkinetic modeling

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