Rational Prediction of Single Metal Atom Supported on Two-Dimensional Metal Diborides for Electrocatalytic N2 Reduction Reaction with Integrated Descriptor

被引：42

作者：

Ge, Lei ^{[1
]}

Xu, Weiwei ^{[1
]}

Chen, Chongyang ^{[1
]}

Tang, Chao ^{[1
]}

Xu, Lai ^{[1
]}

Chen, Zhongfang ^{[2
]}

机构：

[1] Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Jiangsu Key Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Peoples R China

[2] Univ Puerto Rico, Inst Funct Nanomat, Dept Chem, San Juan, PR 00931 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2020年 / 11卷 / 13期

基金：

美国国家科学基金会;

关键词：

HYDROGEN EVOLUTION REACTION; NITROGEN-FIXATION; AMMONIA-SYNTHESIS; CATALYSTS; MONOLAYER; CONVERSION; DINITROGEN; MOLECULES; PRESSURE; DESIGN;

D O I：

10.1021/acs.jpclett.0c01582

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Nitrogen reduction reaction (NRR) plays an important role in chemical industry, so it is significant to develop low-cost and efficient electrocatalysts for nitrogen fixation instead of the traditional Haber-Bosch process. In this paper, the electrocatalytic performance of various single atoms doped on two-dimensional metal diborides with a B vacancy for N-2 reduction to ammonia is calculated and predicted. By screening numerous catalysts, we find that Ti@VB2 is the most active catalyst for NRR, and the limiting potential of Ti@VB2 for NRR is -0.61 V. Through high-throughput search and LASSO regression, an integrated descriptor combining the intrinsic properties of the single transition metal atom (TM) and the substrate (MB2) is proposed, which can fit the relationship between intrinsic properties of catalysts and NRR activity well. Therefore, this study not only discovers a promising electrocatalyst for nitrogen fixation but also provides a strategy for predicting the activity of catalysts.

引用

页码：5241 / 5247

页数：7

共 54 条

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