Computational screening of MBene monolayers with high electrocatalytic activity for nitrogen reduction reaction

Nanoscale ◽  
2021 ◽  
Author(s):  
Yameng Li ◽  
Lei Li ◽  
Rao Huang ◽  
Yuhua Wen
Keyword(s):  
Transition Metal ◽  
Electrocatalytic Activity ◽  
2D Materials ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Computational Screening ◽  
Metal Borides ◽  
Potential Applications

As an emerging family of two-dimensional (2D) materials, transition metal borides (MBenes) have attracted increasing interest due to their potential applications in electrochemistry, especially electrocatalysis. In this work, we addressed...

A systematic computational investigations of water splitting and N2 reduction reaction performances of monolayer MBenes

2021 ◽  
Author(s):  
Yuwen Cheng ◽  
Jisheng Mo ◽  
Yongtao Li ◽  
Yan Song ◽  
Yumin Zhang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Water Splitting ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Energy Conversion And Storage ◽  
Metal Borides ◽  
Potential Applications ◽  
And Storage

Recently, transition metal borides (MBenes, analogous to MXenes) have been attracted interest due to their potential applications in energy conversion and storage. In this work, we performed density functional theory...

Tailorable multifunctionalities in ultrathin 2D Bi-based layered supercell structures

Nanoscale ◽  
2021 ◽  
Author(s):  
Zihao He ◽  
Xingyao Gao ◽  
Di Zhang ◽  
Ping Lu ◽  
Xuejing Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Ferromagnetic Behavior ◽  
Two Dimensional ◽  
Next Generation ◽  
Layered Oxide ◽  
Nanoelectronic Devices ◽  
Potential Applications ◽  
Metal Dichalcogenides

Two-dimensional (2D) materials with robust ferromagnetic behavior have attracted great interest because of their potential applications in next-generation nanoelectronic devices. Aside from graphene and transition metal dichalcogenides, Bi-based layered oxide...

Exploring new two-dimensional monolayers: pentagonal transition metal borides/carbides (penta-TMB/Cs)

2018 ◽  
Vol 6 (22) ◽  
pp. 10226-10232 ◽  
Author(s):  
Yangfan Shao ◽  
Mengmeng Shao ◽  
Yoshiyuki Kawazoe ◽  
Xingqiang Shi ◽  
Hui Pan
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
2D Materials ◽  
High Conductivity ◽  
Two Dimensional ◽  
Hydrogen Economy ◽  
Metal Borides

The development of two-dimensional (2D) materials with high conductivity and catalytic activity is important for the proposed hydrogen economy.

Atomistic insight into the oxidation of monolayer transition metal dichalcogenides: from structures to electronic properties

RSC Advances ◽  
2015 ◽  
Vol 5 (23) ◽  
pp. 17572-17581 ◽  
Author(s):  
Hongsheng Liu ◽  
Nannan Han ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Optoelectronic Devices ◽  
Two Dimensional ◽  
Potential Applications ◽  
Metal Dichalcogenides ◽  
Insight Into

Monolayer transition metal dichalcogenides (TMDs) stand out in two-dimensional (2D) materials due to their potential applications in future microelectronic and optoelectronic devices.

Two dimensional electrocatalyst engineering via heteroatom doping for electrocatalytic nitrogen reduction

2020 ◽  
Vol 56 (91) ◽  
pp. 14154-14162
Author(s):  
Yuanyuan Yang ◽  
Ruguang Wang ◽  
Liujing Yang ◽  
Yan Jiao ◽  
Tao Ling
Keyword(s):  
Molybdenum Disulfide ◽  
2D Materials ◽  
Reduction Reaction ◽  
Research Progress ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Heteroatom Doping ◽  
Nitrogen Reduction ◽  
Recent Research Progress

Herein, we review the recent research progress of heteroatom-doped 2D materials, including carbon, molybdenum disulfide and metal carbides, for the electrocatalytic N2 reduction reaction.

Two-dimensional transition metal diborides: promising Dirac electrocatalysts with large reaction regions toward efficient N2 fixation

2019 ◽  
Vol 7 (45) ◽  
pp. 25887-25893 ◽  
Author(s):  
Xuemin Hu ◽  
Shiying Guo ◽  
Shengli Zhang ◽  
Xiangyu Guo ◽  
Yafei Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
N2 Fixation ◽  
High Efficiency ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Dirac Materials ◽  
Metal Diborides ◽  
Transition Metal Diborides

2D Dirac materials, NbB2 monolayers, are a promising nitrogen reduction reaction electrocatalyst with high efficiency and selectivity.

scholarly journals Novel MAB phases and insights into their exfoliation into 2D MBenes

Nanoscale ◽  
2019 ◽  
Vol 11 (23) ◽  
pp. 11305-11314 ◽  
Author(s):  
Mohammad Khazaei ◽  
Junjie Wang ◽  
Mehdi Estili ◽  
Ahmad Ranjbar ◽  
Shigeru Suehara ◽  
...  
Keyword(s):  
Transition Metal ◽  
2D Materials ◽  
Two Dimensional ◽  
Metal Borides ◽  
Layered Transition Metal ◽  
Bulk Structures

Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining novel 2D transition metal borides, the so-called MBenes.

Using the NN dipole as a theoretical indicator for estimating the electrocatalytic performance of active sites in the nitrogen reduction reaction: single transition metal atoms embedded in two dimensional phthalocyanine

2020 ◽  
Vol 8 (7) ◽  
pp. 3598-3605 ◽  
Author(s):  
Fangfang Liu ◽  
Luying Song ◽  
Yunxia Liu ◽  
Fangfang Zheng ◽  
Lu Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Triple Bond ◽  
Active Sites ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Electrocatalytic Performance ◽  
Transition Metal Atoms ◽  
Single Transition

The dipole of the NN triple bond in an adsorbed N2 molecule as an efficient theoretical indicator for estimating NRR activities.

Two-Dimensional Palladium Diselenide for Oxygen Reduction Reaction

2021 ◽  
Author(s):  
See Wee Koh ◽  
Jie Hu ◽  
Jeemin Hwang ◽  
Peng Yu ◽  
Zixu Sun ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Surface Areas ◽  
Metal Dichalcogenides

The emerging two-dimensional (2D) materials, particularly 2D transition metal dichalcogenides (TMDs), show great potential for catalysis due to their extraordinary large surface areas and tunable activities. However, the as-synthesized TMDs...

Promoting Nitrogen Electroreduction to Ammonia with Bismuth Nanocrystals and Potassium Cations in Water

2020 ◽  
Author(s):  
Jaecheol Choi ◽  
Hoang-Long Du ◽  
Manjunath Chatti ◽  
Bryan H. R. Suryanto ◽  
Alexandr Simonov ◽  
...  
Keyword(s):  
Electrocatalytic Activity ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Aqueous Electrolyte Solutions

We demonstrate that bismuth exhibits no measurable electrocatalytic activity for the nitrogen reduction reaction to ammonia in aqueous electrolyte solutions, contrary to several recent reports on the highly impressive rates of Bi-catalysed electrosynthesis of NH<sub>3</sub> from N<sub>2</sub>.

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