Journal ArticleDOI
Jahn–Teller Distorted Effects To Promote Nitrogen Reduction over Keggin-Type Phosphotungstic Acid Catalysts: Insight from Density Functional Theory Calculations
TLDR
Electronics and NBO analysis indicate that the terminal N atom of the coordinated N2 molecule in these POM-dinitrogen complexes possesses more negative charge relative to the bridge N atom because Jahn-Teller distorted effects lead to an effective orbital mixture between σ2s* orbital of N2 and d z2 orbital of transition metal center.Abstract:
Molecular geometry, electronic structure, and possible reaction mechanism of a series of mono-transition-metal-substituted Keggin-type polyoxometalate (POM)–dinitrogen complexes [PW11O39M(N2)]n− (M...read more
Citations
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Journal ArticleDOI
Understanding potential-dependent competition between electrocatalytic dinitrogen and proton reduction reactions.
TL;DR: In this article, the potential-dependent competition between NRR and HER using the constant electrode potential model and microkinetic modeling was investigated, and it was shown that the H coverage and N2 coverage crossover leads to the premature decrease of NRR activity.
Journal ArticleDOI
Polyoxometalate-Single Atom Catalysts (POM-SACs) in Energy Research and Catalysis
Rongji Liu,Carsten Streb +1 more
TL;DR: A review of the emerging field of POM-SAC research with a focus on fundamental properties and their application in energy conversion and storage technologies including water splitting, CO/CO2- as well as N2-activation is presented in this paper.
Journal ArticleDOI
Keggin-type SiW12 encapsulated in MIL-101(Cr) as efficient heterogeneous photocatalysts for nitrogen fixation reaction.
TL;DR: In this article , a POM@MIL-101(Cr) composite catalysts (PMo12, PW12 and SiW12) are synthesized for nitrogen fixation reaction without sacrificial agents at room temperature in the first time.
Journal ArticleDOI
Modified Mn substituted POMs: Synthetic strategies, structural diversity to applications
Anjali Patel,Rajesh Sadasivan +1 more
TL;DR: In this article, the authors present a comprehensive overview of the literature on transition metal substituted polyoxometalates (Mn-POMs) with a focus on catalytic systems.
Journal ArticleDOI
Element table of TM-substituted polyoxotungstates for direct electrocatalytic reduction of nitric oxide to ammonia: a DFT guideline for experiments
TL;DR: In this article, density functional theory (DFT) calculations were adopted to investigate the NO reduction performance of a series of transition metal-substituted (TMPOMs, FeII ∼ CuII, RuII ∼ AgI, OsII ∼ AuI) heteropolytungstates.
References
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Enhance the optical absorptivity of nanocrystalline TiO2 film with high molar extinction coefficient ruthenium sensitizers for high performance dye-sensitized solar cells
Feifei Gao,Yuan Wang,Dong Shi,Jing Zhang,Mingkui Wang,Xiaoyan Jing,Robin Humphry-Baker,Peng Wang,Shaik M. Zakeeruddin,Michael Grätzel +9 more
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Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage
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Reduction of NO to N2O Catalyzed by a Mn-Substituted Keggin-Type Polyoxometalate: A Density Functional Theory Study
Meng-Xu Jiang,Chun-Guang Liu +1 more