Cargando…

Mechanism of C-N bonds formation in electrocatalytic urea production revealed by ab initio molecular dynamics simulation

Electrosynthesis of urea from CO(2) and NO(X) provides an exceptional opportunity for human society, given the increasingly available renewable energy. Urea electrosynthesis is challenging. In order to raise the overall electrosynthesis efficiency, the most critical reaction step for such electrosyn...

Descripción completa

Detalles Bibliográficos
Autores principales:	Liu, Xin, Jiao, Yan, Zheng, Yao, Jaroniec, Mietek, Qiao, Shi-Zhang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9482648/ https://www.ncbi.nlm.nih.gov/pubmed/36115872 http://dx.doi.org/10.1038/s41467-022-33258-0

Ejemplares similares

Origin of the Electrocatalytic Oxygen Reduction Activity of Graphene-Based Catalysts: A Roadmap to Achieve the Best Performance
por: Jiao, Yan, et al.
Publicado: (2014)

Toward Design of Synergistically Active Carbon-Based Catalysts for Electrocatalytic Hydrogen Evolution
por: Zheng, Yao, et al.
Publicado: (2014)

Emerging materials and technologies for electrocatalytic seawater splitting
por: Jin, Huanyu, et al.
Publicado: (2023)

Ab Initio Calculations of the N-N Bond Dissociation for the Gas-phase RDX and HMX
por: Liu, Lin-lin, et al.
Publicado: (2017)

Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion
por: Cao, Liqun, et al.
Publicado: (2021)

Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
por: Liu, Jinfeng, et al.
Publicado: (2017)

Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations
por: Gao, Fei, et al.
Publicado: (2019)

Ab Initio Molecular Dynamics Simulations of Solvated Electrons in Ammonia Clusters
por: Baranyi, Bence, et al.
Publicado: (2020)

Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics
por: Garrote-Márquez, Alejandro, et al.
Publicado: (2023)

Polarization Doping in a GaN-InN System—Ab Initio Simulation
por: Ahmad, Ashfaq, et al.
Publicado: (2023)

Self-Induced Core–Shell InAlN Nanorods: Formation and Stability Unraveled by Ab Initio Simulations
por: Alves Machado Filho, Manoel, et al.
Publicado: (2022)

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations
por: Bucher, Denis, et al.
Publicado: (2011)

Vibrational energy redistribution in crystalline nitromethane simulated by ab initio molecular dynamics
por: Lu, Meilin, et al.
Publicado: (2021)

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite
por: Ganta, Prasanth B., et al.
Publicado: (2020)

Ab initio structure determination of n-diamond
por: Li, Da, et al.
Publicado: (2015)

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations
por: Chen, Ying, et al.
Publicado: (2017)

An ab initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids
por: Low, Kaycee, et al.
Publicado: (2019)

Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations
por: He, Huan, et al.
Publicado: (2020)

Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer through ab initio nonadiabatic dynamics
por: Shakya, Yashoj, et al.
Publicado: (2021)

A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
por: Xu, Mingyuan, et al.
Publicado: (2018)

An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method
por: Xie, Peng, et al.
Publicado: (2013)

Connection between water’s dynamical and structural properties: Insights from ab initio simulations
por: Herrero, Cecilia, et al.
Publicado: (2022)

Ab Initio Molecular Dynamics Simulation of Water Transport through Short Carbon Nanotubes
por: Liu, Dongfei, et al.
Publicado: (2022)

Ab Initio Assessment of the Bonding in Disulfonates Containing Divalent Nitrogen and Phosphorus Atoms
por: Andersen, Vinca B., et al.
Publicado: (2017)

Ab initio mechanism revealing for tricalcium silicate dissolution
por: Li, Yunjian, et al.
Publicado: (2022)

Ab initio thermodynamics reveals the nanocomposite structure of ferrihydrite
por: Sassi, Michel, et al.
Publicado: (2021)

Ab initio modeling of small proteins by iterative TASSER simulations
por: Wu, Sitao, et al.
Publicado: (2007)

Towards fully ab initio simulation of atmospheric aerosol nucleation
por: Jiang, Shuai, et al.
Publicado: (2022)

TAO-DFT-Based Ab Initio Molecular Dynamics
por: Li, Shaozhi, et al.
Publicado: (2020)

Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides
por: Kiakojouri, Ali, et al.
Publicado: (2020)

Ab initio Molecular Dynamics Simulation Study of Dissociation Electron Attachment to Lactic Acid and Isomer
por: Zhang, Ying, et al.
Publicado: (2019)

Elucidating the Role of Tetraethylammonium in the Silicate Condensation Reaction from Ab Initio Molecular Dynamics Simulations
por: Mai, Ngoc Lan, et al.
Publicado: (2020)

The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations
por: Ho, Thi H., et al.
Publicado: (2023)

Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases
por: Peschel, Christopher, et al.
Publicado: (2020)

Substituent Effects in Tetrel Bonds Involving Aromatic Silane Derivatives: An ab initio Study
por: Burguera, Sergi, et al.
Publicado: (2023)

Efficient conformational space exploration in ab initio protein folding simulation
por: Ullah, Ahammed, et al.
Publicado: (2015)

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations
por: Roknuzzaman, Md, et al.
Publicado: (2017)

Urethane Formation with an Excess of Isocyanate or Alcohol: Experimental and Ab Initio Study
por: Cheikh, Wafaa, et al.
Publicado: (2019)

Assessment of ab initio models of protein complexes by molecular dynamics
por: Radom, Filip, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_o4nttcc3dfvfjrujt3fgq5jako