Computational screening of O-functional MXenes for electrocatalytic ammonia

被引：15

作者：

Gao, Yijing ^{[1
,2
,3
]}

Zhang, Shijie ^{[2
]}

Sun, Xiang ^{[2
]}

Zhao, Wei ^{[2
]}

Zhuo, Han ^{[2
]}

Zhuang, Guilin ^{[2
]}

Wang, Shibin ^{[2
]}

Yao, Zihao ^{[2
]}

Deng, Shengwei ^{[2
]}

Zhong, Xing ^{[2
]}

Wei, Zhongzhe ^{[2
]}

Wang, Jian-guo ^{[2
]}

机构：

[1] Zhejiang Normal Univ, Inst Adv Fluorine Containing Mat, Zhejiang Engn Lab Green Syntheses & Applicat Fluo, Containing Specialty Chem, Jinhua 321004, Zhejiang, Peoples R China

[2] Zhejiang Univ Technol, State Key Lab Breeding Base GreenChem Synth Techn, Coll Chem Engn, Inst Ind Catalysis, Hangzhou 310032, Zhejiang, Peoples R China

[3] Zhejiang Normal Univ, Inst Phys Chem, Key Lab Minist Educ Adv Catalysis Mat, Jinhua 321004, Zhejiang, Peoples R China

来源：

CHINESE JOURNAL OF CATALYSIS | 2022年 / 43卷 / 07期

基金：

中国国家自然科学基金;

关键词：

Electrocatalytic ammonia synthesis; O-functional MXenes; Density functional theory; Least absolute shrinkage and selection; operator regression; Gibbs free energy; TOTAL-ENERGY CALCULATIONS; OXYGEN REDUCTION; CO OXIDATION; CATALYSTS; CHEMISORPTION; PERFORMANCE; DESCRIPTOR; DESIGN; MODEL;

D O I：

10.1016/S1872-2067(21)64011-1

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The nitrogen reduction reaction (NRR) using new and efficient electrocatalysts is a promising alternative to the traditional Haber-Bosch process. Nevertheless, it remains a challenge to design efficient catalysts with improved catalytic performance. Herein, various O-functional MXenes were investigated as NRR catalysts by a combination of density functional theory calculations and least absolute shrinkage and selection operator (LASSO) regression. Nb3C2OX has been regarded as a promising catalyst for the NRR because of its stability, activity, and selectivity. The potential-determining step is *NH2 hydrogenation to *NH3 with a limiting potential of ???0.45 V. Furthermore, via LASSO regression, the descriptors and equations fitting the relationship between the properties of O-functional MXenes and NRR activity have been proposed. This work not only provides a rational design strategy for catalysts but also provides machine learning data for further investigation. ?? 2022, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

引用

页码：1860 / 1869

页数：10

共 74 条

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