Catalysis of dinitrogen activation and reduction by a single Fe13 cluster and its doped systems
Literature Information
Chaonan Cui
Catalyzing N2 reduction to ammonia under ambient conditions is known to be significant both in the fertilizer industry and life sciences. To unveil the synergy of multiple sites, here, we have studied the catalysis of ammonia synthesis using a typical Fe13 cluster and its doped systems, Fe12X (X = V, Cr, Mn, Co, Ni, Cu, Zn, Nb, Mo, Ru, and Rh). The energetics analysis showed that center substitution (X@Fe12) was favored while doping single V, Cr, Co, and Mo atoms, whereas Mn, Ni, Cu, Zn, Nb, Ru, and Rh tended to form shell-doped structures (Fe12X). Among all the 13 clusters, Fe12Nb exhibited the lowest activation energy for N2 dissociation; moreover, in the hydrogenation process, Fe12Nb could convert N2 to ammonia efficiently. We have fully illustrated the reaction dynamics and structural chemistry essence of these diverse 13-atom systems and propose Fe12Nb as an ideal candidate for catalytic ammonia synthesis.
Recommended Journals

Mini-Reviews in Medicinal Chemistry

Journal of Medical Biochemistry

Foundations of Chemistry

CrystEngComm

European Journal of Organic Chemistry

Journal of Enzyme inhibition and Medicinal Chemistry

Molecular Diversity

Photochemical & Photobiological Sciences

Advanced Engineering Materials

Physical Chemistry Chemical Physics
Related Literature
Porosity controls the catalytic activity of platinum nanoparticles
Wenmiao Yu, Christopher Batchelor-McAuley, Xin Chang, Neil P. Young, Richard G. Compton
DOI: 10.1039/C9CP03887F
Two-state diabatic potential energy surfaces of ClH2 based on nonadiabatic couplings with neural networks
Zhengxi Yin, Yafu Guan, Bina Fu, Dong H. Zhang
DOI: 10.1039/C9CP03592C
Linking capacity loss and retention of nickel hexacyanoferrate to a two-site intercalation mechanism for aqueous Mg2+ and Ca2+ ions
Aniruddh Shrivastava, Sizhe Liu
DOI: 10.1039/C9CP04115J
Morphologies of a polyelectrolyte brush grafted onto a cubic colloid in the presence of trivalent ions
Hong-Ge Tan, Gang Xia, Li-Xiang Liu, Bing Miao
DOI: 10.1039/C9CP03819A
Revealing working mechanisms of PFN as a cathode interlayer in conventional and inverted polymer solar cells
Hongwei Zhang, Weilong Zhou, Chengzhuo Yu, Jianhua Guo, Fenghong Li
DOI: 10.1039/C9CP03862K
Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals – a theoretical study
M. Gnanaprakasam, G. Saranya, S. Bandaru, N. J. English, K. Senthilkumar
DOI: 10.1039/C9CP04271G
Modelling vibrational relaxation in complex molecular systems
Andrea Amadei, Massimiliano Aschi
DOI: 10.1039/C9CP03379C
Computational description of key spectroscopic features of zeolite SSZ-13
Alyssa M. Love, Sarah C. Schuenzel, Patrick Wolf, Manos Mavrikakis
DOI: 10.1039/C9CP03146D
Designing bifuncitonal molecular devices with a metalloporphyrin dimer
Ying Xia, Ling Shuai, Yiping Wang, Yao Ma, Lingyun Han, Ming Qiu, Zhenhua Zhang, Michael K. H. Leung
DOI: 10.1039/C9CP05079E
Prediction of the Au4S crystal via a superatom network model: from clusters to solids
Qiman Liu, Chengyu Zhang, Chang Xu, Shuanglin Hu
DOI: 10.1039/C9CP06180K
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.



methyl]-N,2-dimethyl-2-propanesulfinamide structure N-[(R)-[3-(Benzyloxy)-2-(dicyclohexylphosphino)phenyl](phenyl)methyl]-N,2-dimethyl-2-propanesulfinamide structure](https://static.chemtradehub.com/structs/256/2565792-50-7-8a26.webp)
