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.

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...

scholarly journals Coordination modulation of iridium single-atom catalyst maximizing water oxidation activity

2022 ◽  
Vol 13 (1) ◽  
Author(s):  
Zhanwu Lei ◽  
Wenbin Cai ◽  
Yifei Rao ◽  
Kuan Wang ◽  
Yuyuan Jiang ◽  
...  
Keyword(s):  
High Activity ◽  
Current Density ◽  
Water Oxidation ◽  
Distribution Density ◽  
High Surface ◽  
Single Atom ◽  
Surface Distribution ◽  
Oxidation Activity ◽  
Nanosheet Arrays ◽  
A Current

AbstractSingle-atom catalysts (SACs) have attracted tremendous research interests in various energy-related fields because of their high activity, selectivity and 100% atom utilization. However, it is still a challenge to enhance the intrinsic and specific activity of SACs. Herein, we present an approach to fabricate a high surface distribution density of iridium (Ir) SAC on nickel-iron sulfide nanosheet arrays substrate (Ir1/NFS), which delivers a high water oxidation activity. The Ir1/NFS catalyst offers a low overpotential of ~170 mV at a current density of 10 mA cm−2 and a high turnover frequency of 9.85 s−1 at an overpotential of 300 mV in 1.0 M KOH solution. At the same time, the Ir1/NFS catalyst exhibits a high stability performance, reaching a lifespan up to 350 hours at a current density of 100 mA cm−2. First-principles calculations reveal that the electronic structures of Ir atoms are significantly regulated by the sulfide substrate, endowing an energetically favorable reaction pathway. This work represents a promising strategy to fabricate high surface distribution density single-atom catalysts with high activity and durability for electrochemical water splitting.

scholarly journals Selective Colorimetric Sensors for Cyanide and Acetate Ion in Partially Aqueous Medium

2018 ◽  
Author(s):  
Divya Singhal ◽  
Neha Gupta ◽  
Ashok Kumar Singh
Keyword(s):  
Detection Limit ◽  
Aqueous Medium ◽  
1H Nmr ◽  
Binding Constant ◽  
High Selectivity ◽  
Good Sensitivity ◽  
Dft Studies ◽  
Nmr Titration ◽  
1H Nmr Titration ◽  
Nanomolar Detection

4-(thiazol-2-yldiazenyl)phenol (L1) and 2-((4-hydroxyphenyl) diazenyl)-5-nitrophenol (L2) based on azo phenol were synthesised and used as selective colorimetric sensor for CN- and AcO− ion in DMSO/H2O-HEPES (v/v; 1:1, pH–7.3 ± 0.2) and showed good sensitivity with large red shifts and nanomolar detection limit for CN- and AcO- ion. The stoichiometry of L1 with CN−/AcO− ion was found to be 1:1 and L2 with CN−/AcO− ion was found to be 1:2. Binding constant for L1+ CN−, L1 + AcO−, L2 + CN− and L2 + AcO− were calculated by B-H plot as 1.6 × 103, 8.0 × 102, 8.4 × 103 and 1.7 × 102 respectively. L2 showed high selectivity towards CN− ion with low detection limit of 81 nM and large binding constant. In addition, 1H NMR titration and DFT studies also supported the deprotonation mechanism of receptors in the presence of selective anions.

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 Synthesis of Single Atom Based Heterogeneous Platinum Catalysts: High Selectivity and Activity for Hydrosilylation Reactions

2017 ◽  
Vol 3 (6) ◽  
pp. 580-585 ◽  
Author(s):  
Xinjiang Cui ◽  
Kathrin Junge ◽  
Xingchao Dai ◽  
Carsten Kreyenschulte ◽  
Marga-Martina Pohl ◽  
...  
Keyword(s):  
High Selectivity ◽  
Platinum Catalysts ◽  
Single Atom

scholarly journals Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements

2017 ◽  
Vol 8 (2) ◽  
pp. 1090-1096 ◽  
Author(s):  
Seoin Back ◽  
Juhyung Lim ◽  
Na-Young Kim ◽  
Yong-Hyun Kim ◽  
Yousung Jung
Keyword(s):  
Electronic Structure ◽  
High Activity ◽  
Single Atom ◽  
Atomic Ensemble ◽  
Significant Activity ◽  
Co2 Electroreduction

We propose the great potential of single atom catalysts (SACs) for CO2 electroreduction with high activity and selectivity predictions over a competitive H2 evolution reaction. We find the lack of an atomic ensemble for adsorbate binding and unique electronic structure of the single atom catalysts play an important role.

A novel phosphotungstic acid-supported single metal atom catalyst with high activity and selectivity for the synthesis of NH3 from electrochemical N2 reduction: a DFT prediction

2019 ◽  
Vol 7 (34) ◽  
pp. 19838-19845 ◽  
Author(s):  
Liye Gao ◽  
Feiteng Wang ◽  
Ming-an Yu ◽  
Fenfei Wei ◽  
Jiamin Qi ◽  
...  
Keyword(s):  
High Activity ◽  
Metal Atom ◽  
High Selectivity ◽  
Phosphotungstic Acid ◽  
Reduction Reaction ◽  
Nitrogen Reduction

A phosphotungstic acid-supported single metal atom is a potential electrocatalyst for the nitrogen reduction reaction with high activity and high selectivity.

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