Modulating CO2 Electroreduction Activity on Mo2C and Promoting C2 Product by Grain Boundary Engineering: Insights from First-Principles Calculations DOI

Yuxing Lin,

Fangqi Yu,

Lei Li

и другие.

ACS Catalysis, Год журнала: 2024, Номер 14(21), С. 16423 - 16433

Опубликована: Окт. 23, 2024

Recently, two-dimensional transition-metal carbides and/or nitrides (MXenes) have attracted extensive interest owing to their promising applications in electrochemistry, especially electrocatalysis for the CO2 reduction reaction (CO2RR). However, there still exist challenges developing MXene electrocatalysts with high activity and selectivity. Grain boundaries (GBs) could potentially provide active sites chemical reactions, existence may be helpful improving various electrocatalytic performances of MXenes. In this work, we constructed nine types GBs Mo2C monolayer employed density functional theory (DFT) calculations systematically investigate effects on conversion efficiency diversity CO2RR products. Our study reveals that presence different valence states Mo atoms at breaks symmetry adsorption Mo2C, which promotes activation diversifies Especially, these exhibited remarkably low limiting potentials C1 products, e.g., −0.29 V CH4 5|7c GB, −0.31 CH3OH 4|8 −0.55 HCOOH 4|4a GB. Furthermore, reduced potential barriers GBs, such as 0.26 eV 5|7b GB 0.13 8|8b facilitate C–C coupling promote formation C2 These findings demonstrate introduction can enhance both therefore paving way designing advancing high-efficiency through engineering.

Язык: Английский

Main-Group p-Block Metal-Doped C3N Monolayers as Efficient Electrocatalysts for NO-to-NH3 Conversion: A Computational Study DOI

Yumeng Yang,

Chen Sun,

Zhiwen Zhuo

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 28, 2025

The electrochemical NO reduction reaction (NORR) toward NH3 synthesis not only helps address issues of air pollution but also holds significant energy and economic value, making it an innovative method with broad application prospects. However, designing NORR electrocatalysts that are both highly active selective remains a formidable challenge. Herein, we study the main-group p-block metal (M = Al, Ga, In)-doped C3N monolayers as promising single-atom catalysts (SACs) for through spin-polarized first-principles calculations. Our results show Al@VCC, Al@VCN, Ga@VCC, Ga@VCN systems stable exhibit metallic characteristics, ensuring effective charge transfer during process. Moreover, nitric oxide (NO) can be strongly chemisorbed activated on all four candidates adsorption free energies ranging from −0.83 to −1.59 eV then spontaneously converted into without need any applied voltage. More importantly, possesses well-suppressed ability formation H2/N2O/N2 byproducts, indicating excellent selectivity. These findings offer electrocatalyst NO-to-NH3 conversion highlight great potential metals SACs reactions.

Язык: Английский

Процитировано

1
Theoretical Investigation of Two-Dimensional FeC4 Structures with Surface Van Hove Singularity for Electrochemical Nitric Oxide Reduction Reaction DOI

Yaowei Xiang,

Meijie Wang, Yuxing Lin

и другие.

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 475 - 482

Опубликована: Янв. 2, 2025

The electrochemical nitric oxide reduction reaction (eNORR) is an efficient method for converting aqueous NO into NH

Язык: Английский

Процитировано

0
Photothermally inducing SnS2 phase transition in Cu2O@CuS@SnS2 core–shell heterostructure to trigger efficient photocatalytic CO2 reduction DOI
Yaqi Liu, Yichen Liu,

Guicheng Luo

и другие.

Chemical Engineering Journal, Год журнала: 2025, Номер unknown, С. 161537 - 161537

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Electrochemical synthesis of urea at cooperative active sites on Mo2C grain boundary DOI

Yuxing Lin,

Weihua Yang,

Meijie Wang

и другие.

Journal of Catalysis, Год журнала: 2025, Номер unknown, С. 116139 - 116139

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Superatomic catalyst for efficient nitric oxide reduction using Al8O3 superatom-oxide framework DOI

Kaidong Shen,

Jiuqi Yi,

Chang Xu

и другие.

Science China Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Янв. 21, 2025

Язык: Английский

Процитировано

0
Metal-N4-Functionalized Graphene as Highly Active Catalysts for C–N Bond Formation in Electrochemical Urea Synthesis DOI Creative Commons

Tsai‐Jen Lin,

Wei-Sen Chen,

Hsien-Chin Li

и другие.

The Journal of Physical Chemistry C, Год журнала: 2025, Номер unknown

Опубликована: Фев. 5, 2025

Язык: Английский

Процитировано

0
Modulating CO2 Electroreduction Activity on Mo2C and Promoting C2 Product by Grain Boundary Engineering: Insights from First-Principles Calculations DOI

Yuxing Lin,

Fangqi Yu,

Lei Li

и другие.

ACS Catalysis, Год журнала: 2024, Номер 14(21), С. 16423 - 16433

Опубликована: Окт. 23, 2024

Recently, two-dimensional transition-metal carbides and/or nitrides (MXenes) have attracted extensive interest owing to their promising applications in electrochemistry, especially electrocatalysis for the CO2 reduction reaction (CO2RR). However, there still exist challenges developing MXene electrocatalysts with high activity and selectivity. Grain boundaries (GBs) could potentially provide active sites chemical reactions, existence may be helpful improving various electrocatalytic performances of MXenes. In this work, we constructed nine types GBs Mo2C monolayer employed density functional theory (DFT) calculations systematically investigate effects on conversion efficiency diversity CO2RR products. Our study reveals that presence different valence states Mo atoms at breaks symmetry adsorption Mo2C, which promotes activation diversifies Especially, these exhibited remarkably low limiting potentials C1 products, e.g., −0.29 V CH4 5|7c GB, −0.31 CH3OH 4|8 −0.55 HCOOH 4|4a GB. Furthermore, reduced potential barriers GBs, such as 0.26 eV 5|7b GB 0.13 8|8b facilitate C–C coupling promote formation C2 These findings demonstrate introduction can enhance both therefore paving way designing advancing high-efficiency through engineering.

Язык: Английский

Процитировано

2