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

Author(s):  
Arunendu Das ◽  
Shyama Charan Mandal ◽  
Akhil S. Nair ◽  
Biswarup Pathak
2020 ◽  
Vol 8 (37) ◽  
pp. 19319-19327 ◽  
Author(s):  
Lei Li ◽  
Rao Huang ◽  
Xinrui Cao ◽  
Yuhua Wen

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


2019 ◽  
Author(s):  
Sahithi Ananthaneni ◽  
Rees Rankin

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>


Nanoscale ◽  
2021 ◽  
Author(s):  
Yameng Li ◽  
Lei Li ◽  
Rao Huang ◽  
Yuhua Wen

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...


2019 ◽  
Author(s):  
Sahithi Ananthaneni ◽  
Rees Rankin

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>


2017 ◽  
Vol 5 (20) ◽  
pp. 9842-9851 ◽  
Author(s):  
Zhongxu Wang ◽  
Jingxiang Zhao ◽  
Qinghai Cai ◽  
Fengyu Li

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.


RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  

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).


2021 ◽  
Author(s):  
Xieweiyi Ye ◽  
Yakun Xue ◽  
Kaijia Li ◽  
Wen Tang ◽  
Xiao Han ◽  
...  

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...


2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  

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


Author(s):  
Yuwen Cheng ◽  
Jisheng Mo ◽  
Yongtao Li ◽  
Yan Song ◽  
Yumin Zhang

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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