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Coordination Engineering in Zirconium-Nitrogen-Functionalized Materials for N2 Reduction: A First-Principles Simulation
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inferredcites →https://doi.org/10.1002/asia.202000969openalex-extracted
An Overview on Noble Metal (Group VIII)‐based Heterogeneous Electrocatalysts for Nitrogen Reduction Reaction
inferredcites →https://doi.org/10.1002/er.4888openalex-extracted
Electrochemical CO 2 reduction in confined space: Enhanced activity of metal catalysts by graphene overlayer
inferredcites →https://doi.org/10.1002/jcc.20575openalex-extracted
Improved grid‐based algorithm for Bader charge allocation
inferredcites →https://doi.org/10.1002/jcc.21057openalex-extracted
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
inferredcites →https://doi.org/10.1007/s12274-021-4009-4openalex-extracted
Single-atom catalysts based on two-dimensional metalloporphyrin monolayers for ammonia synthesis under ambient conditions
inferredcites →https://doi.org/10.1016/j.apsusc.2020.146202openalex-extracted
Bioinspired Mo tape-porphyrin as an efficient and selective electrocatalyst for ammonia synthesis
inferredcites →https://doi.org/10.1016/j.commatsci.2005.04.010openalex-extracted
A fast and robust algorithm for Bader decomposition of charge density
inferredcites →https://doi.org/10.1016/j.jcat.2018.12.012openalex-extracted
2D transition metal–TCNQ sheets as bifunctional single-atom catalysts for oxygen reduction and evolution reaction (ORR/OER)
inferredcites →https://doi.org/10.1016/j.joule.2018.06.019openalex-extracted
Single-Atom Catalysts: Synthetic Strategies and Electrochemical Applications
inferredcites →https://doi.org/10.1016/j.joule.2019.10.006openalex-extracted
An Electrochemical Haber-Bosch Process
inferredcites →https://doi.org/10.1016/j.joule.2020.12.025openalex-extracted
Electrocatalytic Nitrate Reduction for Sustainable Ammonia Production
inferredcites →https://doi.org/10.1016/j.jpcs.2012.11.021openalex-extracted
The detailed geometrical and electronic structures of monoclinic zirconia
inferredcites →https://doi.org/10.1016/j.matre.2022.100163openalex-extracted
Recent progress in electrochemical synthesis of carbon-free hydrogen carrier ammonia and ammonia fuel cells: A review
inferredcites →https://doi.org/10.1016/s1872-2067(18)63197-3openalex-extracted
A theoretical study of electrocatalytic ammonia synthesis on single metal atom/MXene
inferredcites →https://doi.org/10.1021/acs.jpcc.1c04420openalex-extracted
Theoretical Exploration of the Thermodynamic Process Competition between NRR and HER on Transition-Metal-Doped CoP (101) Facets
inferredcites →https://doi.org/10.1021/acs.jpclett.9b02132openalex-extracted
Coordination Engineering in Cobalt–Nitrogen-Functionalized Materials for CO2 Reduction
inferredcites →https://doi.org/10.1021/acs.jpclett.9b02741openalex-extracted
Electrochemical Nitrogen Reduction Reaction Performance of Single-Boron Catalysts Tuned by MXene Substrates
inferredcites →https://doi.org/10.1021/acsami.0c20553openalex-extracted
Electrocatalytic Reduction of N2 Using Metal-Doped Borophene
inferredcites →https://doi.org/10.1021/acscatal.0c03140openalex-extracted
Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer
inferredcites →https://doi.org/10.1021/jp047349jopenalex-extracted
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
inferredcites →https://doi.org/10.1038/ngeo325openalex-extracted
How a century of ammonia synthesis changed the world
inferredcites →https://doi.org/10.1039/c5cc01938aopenalex-extracted
Tuning the thermodynamic onset potential of electrocatalytic O 2 reduction reaction by synthetic iron–porphyrin complexes
inferredcites →https://doi.org/10.1039/c9ta01188aopenalex-extracted
Electrocatalytic reduction of CO 2 by two-dimensional transition metal porphyrin sheets
inferredcites →https://doi.org/10.1039/d0ee03808copenalex-extracted
Can sustainable ammonia synthesis pathways compete with fossil-fuel based Haber–Bosch processes?
inferredcites →https://doi.org/10.1039/d0ta04709kopenalex-extracted
Electronic state optimization for electrochemical N 2 reduction reaction in aqueous solution
inferredcites →https://doi.org/10.1039/d1dt00841bopenalex-extracted
The contribution of metalloporphyrin complexes in molecular sensing and in sustainable polymerization processes: a new and unique perspective
inferredcites →https://doi.org/10.1063/1.3382344openalex-extracted
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1088/0953-8984/21/8/084204openalex-extracted
A grid-based Bader analysis algorithm without lattice bias
inferredcites →https://doi.org/10.1103/physrevlett.64.2831openalex-extracted
Correlation exponents and the metal-insulator transition in the one-dimensional Hubbard model
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-extracted
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1360/tb-2020-1064openalex-extracted
Advances in two dimensional electrochemical catalysts for ammonia synthesis
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