Li掺杂La2O3催化剂上甲烷氧化偶联反应中氧物种迁移及类型对CH4解离影响的DFT研究

刘思; 章日光

doi:10.12434/j.issn.2097-2547.20240209

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Li掺杂La₂O₃催化剂上甲烷氧化偶联反应中氧物种迁移及类型对CH₄解离影响的DFT研究

C1化学与催化转化 | 更新时间：2025-03-27

- Li掺杂La₂O₃催化剂上甲烷氧化偶联反应中氧物种迁移及类型对CH₄解离影响的DFT研究
- DFT study on effects of oxygen species migration and its type on CH₄ dissociation in oxidative coupling of methane reaction on Li-doped La₂O₃ catalysts
- 低碳化学与化工 2025, 50(3): 12-22.
- 作者机构：
  
  太原理工大学省部共建煤基能源清洁高效利用国家重点实验室，山西太原 030024
- 作者简介：
  
  刘思（1999—），硕士研究生，研究方向为多相催化基础理论，E-mail：liusi0672@link.tyut.edu.cn。
  章日光（1981—），博士，教授，研究方向为多相催化基础理论，E-mail：zhangriguang@tyut.edu.cn。
- 基金信息：
  
  国家重点研发计划(2021YFA1502804);山西省杰出青年科学基金(202103021221005)
- DOI：10.12434/j.issn.2097-2547.20240209
  中图分类号： TQ032;O643.3
- 收稿日期：2024-05-11，
  
  修回日期：2024-07-08，
  
  纸质出版日期：2025-03-25
- 稿件说明：
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刘思,章日光.Li掺杂La₂O₃催化剂上甲烷氧化偶联反应中氧物种迁移及类型对CH₄解离影响的DFT研究[J].低碳化学与化工,2025,50(03):12-22.

LIU Si,ZHANG Riguang.DFT study on effects of oxygen species migration and its type on CH₄ dissociation in oxidative coupling of methane reaction on Li-doped La₂O₃ catalysts[J].Low-carbon Chemistry and Chemical Engineering,2025,50(03):12-22.
刘思,章日光.Li掺杂La₂O₃催化剂上甲烷氧化偶联反应中氧物种迁移及类型对CH₄解离影响的DFT研究[J].低碳化学与化工,2025,50(03):12-22. DOI： 10.12434/j.issn.2097-2547.20240209.

LIU Si,ZHANG Riguang.DFT study on effects of oxygen species migration and its type on CH₄ dissociation in oxidative coupling of methane reaction on Li-doped La₂O₃ catalysts[J].Low-carbon Chemistry and Chemical Engineering,2025,50(03):12-22. DOI： 10.12434/j.issn.2097-2547.20240209.

摘要

催化剂广泛应用于甲烷氧化偶联（OCM）反应，但确定该反应中关键氧物种的类型及其对甲烷解离活性的影响仍具有挑战性。基于密度泛函理论（DFT）计算，探究了Li掺杂La

催化剂上氧迁移过程、氧迁移过程中形成的氧物种类型以及氧物种类型对甲烷解离活性的影响。结果表明，对于Li/O

-La

催化剂，O

在催化剂表面氧空位上形成表面超氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365664&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365657&type=

3.38666677

(1st)

，随后表面超氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365678&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365694&type=

3.38666677

(1st)

中的一个O迁移到次表层形成次表层过氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365706&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365669&type=

4.14866638

(2nd)

，即Li/O

-La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365683&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365699&type=

4.14866638

(2nd)

催化剂。对于Li/La

催化剂，O

解离与催化剂表面晶格氧结合生成两个表面超氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365686&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365687&type=

3.38666677

(1st)

，随后表面超氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365748&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365722&type=

3.38666677

中的一个O迁移到次表层形成次表层过氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365723&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365737&type=

4.14866638

(2nd)

，即Li/La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365725&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365753&type=

3.38666677

(1st)

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365683&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365699&type=

4.14866638

(2nd)

催化剂。Li/O

-La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365754&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365740&type=

4.14866638

(2nd)

和Li/La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365767&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365741&type=

3.38666677

(1st)

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365754&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365740&type=

4.14866638

(2nd)

催化剂中的次表层过氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365754&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365740&type=

4.14866638

(2nd)

提高了催化剂的甲烷解离性能，并使甲烷自发解离为吸附态CH

和H。这主要归因于次表层过氧物种

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365754&type=

3.47133350

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365740&type=

4.14866638

(2nd)

的存在使得催化剂表面O处于缺电子状态，进而提高了催化剂的甲烷解离性能。

Abstract

catalysts have been widely used in the oxidative coupling of methane (OCM) reaction

however

identifying the types of key oxygen species and its influence on methane dissociation activity is still a challenge. The oxygen migration

the types of oxygen species formed during oxygen migration and the influence of oxygen species types on methane dissociation activity over Li-doped La

catalysts were investigated by density functional theory (DFT) calculation. The results show that for the Li/O

-La

catalysts

forms the surface superoxide species

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365768&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365757&type=

3.30200005

(1st)

at the oxygen vacancies on the surface of the catalysts

and then one O of the surface superoxide species

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365758&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365744&type=

3.30200005

(1st)

migrates to the subsurface layer to form the subsurface peroxide species

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365745&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365779&type=

4.23333359

(2nd)

namely the Li/O

-La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365747&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365793&type=

4.14866638

(2nd)

catalysts. For the Li/La

catalysts

dissociates and combines with the lattice oxygen on the surface of the catalysts to form two surface superoxide species

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365758&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365744&type=

3.30200005

(1st)

and then one O of the surface superoxide species

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365794&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365795&type=

3.30200005

migrates to the subsurface layer to form the subsurface peroxide species

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365796&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365797&type=

4.14866638

(2nd)

namely the Li/-La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365758&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365744&type=

3.30200005

(1st)

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365745&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365779&type=

4.23333359

(2nd)

catalysts. Li/O

-La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365796&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365797&type=

4.14866638

(2nd)

and Li/La

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365798&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365825&type=

3.30200005

(1st)

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365826&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365788&type=

4.23333359

(2nd)

catalysts with subsurface

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365801&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365828&type=

4.23333359

(2nd)

species

which enhance CH

dissociation ability and make CH

spontaneous dissociation occur to form adsorbed state CH

and H. This is mainly due to the presence of the subsurface peroxide species

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365817&type=

3.30200005

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=76365829&type=

4.14866638

(2nd)

which makes the surface O of the catalysts at a state of electron deficiency and improves the methane dissociation ability of the catalyst.

关键词

Keywords

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