scholarly journals Computational Screening of First-Row Transition-Metal Based Alloy Catalysts─Ligand Induced N2 Reduction Reaction Selectivity

2021 ◽  
Author(s):  
Arunendu Das ◽  
Shyama Charan Mandal ◽  
Akhil S. Nair ◽  
Biswarup Pathak
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Reaction Selectivity ◽  
Computational Screening ◽  
Alloy Catalysts

Computational screening of efficient graphene-supported transition metal single atom catalysts toward the oxygen reduction reaction

2020 ◽  
Vol 8 (37) ◽  
pp. 19319-19327 ◽  
Author(s):  
Lei Li ◽  
Rao Huang ◽  
Xinrui Cao ◽  
Yuhua Wen
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Single Atom ◽  
Nitrogen Doped ◽  
Single Atoms ◽  
Computational Screening ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Transition metal single atoms anchored on nitrogen-doped graphene toward the oxygen reduction reaction have been screened.

scholarly journals Computational Screening of Transition Metal /p-block Hybrid Electrocatalysts for CO2 Reduction

2019 ◽  
Author(s):  
Sahithi Ananthaneni ◽  
Rees Rankin
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Reduction ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Intermediate Species ◽  
Computational Screening ◽  
Reduction Of Co2 ◽  
Future Work

Among all the pollutants in the atmosphere, CO2 has the highest impact on global warming and with the rising levels of this pollutant, studies on developing various technologies to convert CO2 into carbon neutral fuels and chemicals have become more valuable. In this work, we present a detailed computational study of electrochemical reduction of CO2 reduction (CO2RR) to methane and methanol over different transition metal-p block catalysts using Density Functional Theory calculations. In addition to the catalyst structure, we studied reaction mechanisms using free energy diagrams that explain the product selectivity with respect to the competing hydrogen evolution reaction. Furthermore, we developed scaling relations between all the active C bound intermediate species with ΔG (CO*) and O bound species with ΔG (OH*). The limiting potential lines with ΔG(OH*) as descriptor are much less negative compared to UL lines with ΔG(CO*) as descriptor indicating that catalyst materials following pathways via OH- bound intermediate species require more negative potentials than CO*HCO* and CO2 COOH* steps to convert into products. We developed thermodynamic volcano plots with two descriptors; CO* and OH* binding free energies and determined the best catalyst material among the initially investigated catalyst materials expecting this plot will provide guidance to the future work on improving the activity of transition metal-p block catalysts for this important reduction reaction.<br>

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...

scholarly journals Computational Screening of Transition Metal /p-block Hybrid Electrocatalysts for CO2 Reduction

2019 ◽  
Author(s):  
Sahithi Ananthaneni ◽  
Rees Rankin
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Reduction ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Intermediate Species ◽  
Computational Screening ◽  
Reduction Of Co2 ◽  
Future Work

Among all the pollutants in the atmosphere, CO2 has the highest impact on global warming and with the rising levels of this pollutant, studies on developing various technologies to convert CO2 into carbon neutral fuels and chemicals have become more valuable. In this work, we present a detailed computational study of electrochemical reduction of CO2 reduction (CO2RR) to methane and methanol over different transition metal-p block catalysts using Density Functional Theory calculations. In addition to the catalyst structure, we studied reaction mechanisms using free energy diagrams that explain the product selectivity with respect to the competing hydrogen evolution reaction. Furthermore, we developed scaling relations between all the active C bound intermediate species with ΔG (CO*) and O bound species with ΔG (OH*). The limiting potential lines with ΔG(OH*) as descriptor are much less negative compared to UL lines with ΔG(CO*) as descriptor indicating that catalyst materials following pathways via OH- bound intermediate species require more negative potentials than CO*HCO* and CO2 COOH* steps to convert into products. We developed thermodynamic volcano plots with two descriptors; CO* and OH* binding free energies and determined the best catalyst material among the initially investigated catalyst materials expecting this plot will provide guidance to the future work on improving the activity of transition metal-p block catalysts for this important reduction reaction.<br>

Computational screening for high-activity MoS2 monolayer-based catalysts for the oxygen reduction reaction via substitutional doping with transition metal

2017 ◽  
Vol 5 (20) ◽  
pp. 9842-9851 ◽  
Author(s):  
Zhongxu Wang ◽  
Jingxiang Zhao ◽  
Qinghai Cai ◽  
Fengyu Li
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
High Activity ◽  
High Efficiency ◽  
Reduction Reaction ◽  
Single Atom ◽  
Mos2 Monolayer ◽  
Substitutional Doping ◽  
Computational Screening

By means of DFT computations we have proposed that Cu-doped MoS2 monolayer is a promising single-atom-catalyst with high efficiency for the ORR.

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

scholarly journals Design of ternary Pt-CoZn alloy catalysts coated with N-doped carbon towards acidic oxygen reduction

2021 ◽  
Author(s):  
Xieweiyi Ye ◽  
Yakun Xue ◽  
Kaijia Li ◽  
Wen Tang ◽  
Xiao Han ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Proton Exchange Membrane ◽  
Reduction Reaction ◽  
Proton Exchange ◽  
Commercial Applications ◽  
Exchange Membrane ◽  
Alloy Catalysts

Improving the activity and durability of Pt-based electrocatalysts used in the acidic oxygen reduction reaction (ORR) is a great task for the commercial applications of proton-exchange membrane fuel cells. Alloying...

Computational screening of 3d transition metal atoms anchored on the defective graphene for efficient electrocatalytic N2 fixation

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Wei Song ◽  
Ling Fu ◽  
Chaozheng He ◽  
Kun Xie ◽  
Yongliang Guo
Keyword(s):  
Transition Metal ◽  
N2 Fixation ◽  
Computational Screening ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Defective Graphene

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

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...

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