Mo2P Monolayer as a Superior Electrocatalyst for Urea Synthesis from Nitrogen and Carbon Dioxide Fixation:A Computational Study

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外文摘要：Urea synthesis through the simultaneous electrocatalytic reduction of N2 and CO2 molecules under ambient conditions holds great promises as a sustainable alternative to its industrial production,in which the development of stable,highly efficient,and highly selective catalysts to boost the chemisorption,activation,and coupling of inert N2 and CO2 molecules remains rather challenging.Herein,by means of density functional theory computations,we proposed a new class of two-dimensional nanomaterials,namely,transition-metal phosphide monolayers(TM2P,TM=Ti,Fe,Zr,Mo,and W),as the potential electrocatalysts for urea production.Our results showed that these TM2P materials exhibit outstanding stability and excellent metallic properties.Interestingly,the Mo2P monolayer was screened out as the best catalyst for urea synthesis due to its small kinetic energy barrier(0.35 eV)for C-N coupling,low limiting potential(-0.39 V),and significant suppressing effects on the competing side reactions.The outstanding catalytic activity of the Mo2P monolayer can be ascribed to its optimal adsorption strength with the key*NCON species due to its moderate positive charges on the Mo active sites.Our findings not only propose a novel catalyst with high-efficiency and high-selectivity for urea production but also further widen the potential applications of metal phosphides in electrocatalysis.

外文关键词：

C-N couplingdensity functional theoryM02P monolayerurea synthesis

作者：

Dongxu Jiao、Zhongxu Wang、Yuejie Liu、Qinghai Cai、Jingxiang Zhao、Carlos R.Cabrera、Zhongfang Chen

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作者单位：

College of Chemistry and Chemical Engineering,and Key Laboratory of Photonic and Electronic Bandgap Materials,Ministry of Education,Harbin Normal University,Harbin 150025,China

Modern Experiment Center,Harbin Normal University,Harbin 150025,China

College of Chemistry and Chemical Engineering and Key Laboratory of Photonic and Electronic Bandgap Materials,Ministry of Education,Harbin Normal University,Harbin 150025,China

Heilongjiang Province Collaborative Innovation Center of Cold Region Ecological Safety,Harbin 150025,China

Department of Chemistry and Biochemistry,The University of Texas at El Paso,El Paso TX 79968,USA

Department of Chemistry,University of Puerto Rico,Rio Piedras Campus,San Juan,Puerto Rico 00931,USA

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出版年：

2024

DOI：

10.1002/eem2.12496

能源与环境材料(英文)

ISSN：

年,卷(期)：2024.7(1)