Vacancy-Induced High Activity of MoS2 Monolayer for CO Electroreduction: A Computational Study

2021 ◽  
Author(s):  
Dongxu Jiao ◽  
Yu Tian ◽  
Yue-jie Liu ◽  
Qinghai Cai ◽  
Jing-Xiang Zhao
Keyword(s):  
High Activity ◽  
High Selectivity ◽  
Computational Study ◽  
Attractive Alternative ◽  
Fischer Tropsch ◽  
Mos2 Monolayer ◽  
Carbon Based

The electroreduction of CO (COER) into valuable carbon-based chemicals is an attractive alternative to the traditional Fischer–Tropsch process, in which the development of electrocatalysts with high activity and high selectivity...

NiN3-Embedded MoS2 Monolayer as a Promising Electrocatalyst with High Activity for Oxygen Evolution Reaction: A Computational Study

2021 ◽  
Author(s):  
Xinyi Li ◽  
Dongxu Jiao ◽  
Yanyu Liang ◽  
Jing-Xiang Zhao
Keyword(s):  
High Activity ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Crucial Role ◽  
Computational Study ◽  
Low Cost ◽  
Renewable Electricity ◽  
Mos2 Monolayer

Electrocatalytic oxygen evolution reaction (OER) plays a crucial role on the conversion of the renewable electricity into storable fuels, in which the development of stable, low-cost, and efficient catalysts is...

Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study

2021 ◽  
Vol 27 (7) ◽  
Author(s):  
Muhammad Tayyab ◽  
Akhtar Hussain ◽  
Waqar Adil Syed ◽  
Shafqat Nabi ◽  
Qurat ul Ain Asif
Keyword(s):  
Electronic Properties ◽  
Copper Concentration ◽  
Computational Study ◽  
Mos2 Monolayer ◽  
Effect Of Copper

Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer

2021 ◽  
Author(s):  
Priya kaushal ◽  
Tarun Chaudhary ◽  
Gargi Khanna
Keyword(s):  
Tensile Strain ◽  
Computational Study ◽  
Level Structure ◽  
Charge Carriers ◽  
Performance Parameters ◽  
Mos2 Monolayer ◽  
Higher Temperature ◽  
Silicon Doped ◽  
The Impact ◽  
Biaxial Tensile Strain

Abstract The present work is based on the computational study of MoS2 monolayer and effect of tensile strain on its atomic level structure. The bandgap for MoS2 monolayer, defected MoS2 monolayer and Silicon-doped monolayer are 1.82 eV (direct bandgap), 0.04 (indirect bandgap) and 1.25eV (indirect bandgap), respectively. The impact of tensile strain (0-0.7%) on the bandgap and effective mass of charge carriers of these three MoS2 structure has been investigated. The bandgap decrease of 5.76%, 31.86% and 6.03% has been observed in the three structures for biaxial strain while the impact of uniaxial strain is quite low. The impact of higher temperature on the bandgap under biaxial tensile strain has been also analyzed in this paper. These observations are extremely important for 2D material-based research for electronic applications.

Intermetallic Ni2Si/SiCN as a highly efficient catalyst for the one-pot tandem synthesis of imines and secondary amines

2020 ◽  
Vol 7 (1) ◽  
pp. 82-90 ◽  
Author(s):  
Xiao Chen ◽  
Shuhua Han ◽  
Dongdong Yin ◽  
Changhai Liang
Keyword(s):  
High Activity ◽  
Aromatic Amine ◽  
Reductive Amination ◽  
High Selectivity ◽  
Secondary Amines ◽  
One Pot ◽  
Efficient Catalyst ◽  
Highly Efficient ◽  
The One ◽  
Tandem Synthesis

For the one-pot reductive amination of benzaldehyde with nitrobenzene, intermetallic Ni2Si/SiCN from the decomposition of a nickel-modified polysilazane precursor exhibited high activity (>99%) and high selectivity (92% to aromatic amine).

scholarly journals An efficient magnetic carbon-based solid acid treatment for corncob saccharification with high selectivity for xylose and enhanced enzymatic digestibility

2019 ◽  
Vol 21 (6) ◽  
pp. 1292-1304 ◽  
Author(s):  
Wei Qi ◽  
Guifeng Liu ◽  
Chao He ◽  
Shuna Liu ◽  
Si Lu ◽  
...  
Keyword(s):  
Acid Treatment ◽  
High Selectivity ◽  
Solid Acid ◽  
Enzymatic Digestibility ◽  
Magnetic Carbon ◽  
Carbon Based

An efficient magnetic carbon-based solid acid treatment for corncob saccharification.

scholarly journals Directional freeze-cast hybrid-backbone meso-macroporous bodies as micromonolith catalysts for gas-to-liquid processes

2018 ◽  
Vol 6 (44) ◽  
pp. 21978-21989 ◽  
Author(s):  
Jonglack Kim ◽  
Valentina Nese ◽  
Jochen Joos ◽  
Kai Jeske ◽  
Nicolas Duyckaerts ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Effective Thermal Conductivity ◽  
High Selectivity ◽  
Molecular Transport ◽  
Freeze Casting ◽  
Fischer Tropsch ◽  
Gas To Liquid

Directional freeze casting enables the assembly of bimodally porous micronomolith Fischer–Tropsch catalyst bodies with enhanced effective thermal conductivity and pore molecular transport rates, leading to a high selectivity to liquid olefin products.

High Activity and Selective Fischer–Tropsch Catalysts for Use in a Microchannel Reactor

2014 ◽  
Vol 18 (4) ◽  
pp. 177-182 ◽  
Author(s):  
Heinz J. Robota ◽  
Laura A. Richard ◽  
Soumitra Deshmukh ◽  
Steve LeViness ◽  
Daniele Leonarduzzi ◽  
...  
Keyword(s):  
High Activity ◽  
Microchannel Reactor ◽  
Fischer Tropsch

Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study

2019 ◽  
Vol 43 (15) ◽  
pp. 5766-5772 ◽  
Author(s):  
Xin Wen ◽  
Shansheng Yu ◽  
Yongcheng Wang ◽  
Yuejie Liu ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Electronic Properties ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Chemical Activity ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

The introduction of heteroatom into MoS2 nanosheet can effectively tune the electronic properties and enhance its chemical reactivity towards small molecules, thus greatly widening their applications.

Ru–polyoxometalate as a single-atom electrocatalyst for N2 reduction to NH3 with high selectivity at applied voltage: a perspective from DFT studies

2020 ◽  
Vol 22 (14) ◽  
pp. 7234-7240 ◽  
Author(s):  
Linghui Lin ◽  
Liye Gao ◽  
Ke Xie ◽  
Rong Jiang ◽  
Sen Lin
Keyword(s):  
High Activity ◽  
Applied Voltage ◽  
High Selectivity ◽  
Single Atom ◽  
Dft Studies

Polyoxometalate supported Ru1 achieves high NRR selectivity at applied voltage while maintaining high activity.

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