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Stability and catalytic activity to NOx and NH3 of single-atom manganese catalyst with graphene-based substrate: A DFT study

https://doi.org/10.1016/j.apsusc.2020.148460

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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2D/1D graphitic carbon nitride/titanate nanotubes heterostructure for efficient photocatalysis of sulfamethazine under solar light: Catalytic “hot spots” at the rutile–anatase–titanate interfaces

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Increased SCR performance of Cu-CHA due to ammonium nitrate buffer: Experiments with oscillating NO/NO2 ratios and application to real driving cycles

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In situ DRIFTS investigation on the SCR of NO with NH3 over V2O5 catalyst supported by activated semi-coke

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DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene

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Effect of coexistence of defect and dopant on the quantum capacitance of graphene-based supercapacitors electrodes

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Effect of manganese dioxide crystal structure on adsorption of SO2 by DFT and experimental study

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Investigating the photolysis of NO2 and influencing factors by using a DFT/TD-DFT method

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Efficient activation of peroxymonosulfate by hollow cobalt hydroxide for degradation of ibuprofen and theoretical study

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The adsorption of acidic gaseous pollutants on metal and nonmetallic surface studied by first-principles calculation: A review

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Structural identification of single and double-walled carbon nanotubes by high-resolution transmission electron microscopy

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Theoretical study on double-atom catalysts supported with graphene for electroreduction of nitrogen into ammonia

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Directly catalytic reduction of NO without NH3 by single atom iron catalyst: A DFT calculation

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Geometric structures, electronic characteristics, stabilities, catalytic activities, and descriptors of graphene-based single-atom catalysts

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First-principle study of the transition-metal adatoms on B-doped vacancy-defected graphene

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Emerging applications of graphene and its derivatives in carbon capture and conversion: Current status and future prospects

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Si-embedded boron-nitride nanotubes as an efficient and metal-free catalyst for NO oxidation

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Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

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Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

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Single-atom catalysis of CO oxidation using Pt1/FeOx

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A review of NOx storage/reduction catalysts: mechanism, materials and degradation studies

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Li diffusion through doped and defected graphene

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Recent advances in automotive catalysis for NO x emission control by small-pore microporous materials

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DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption

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Support effects on adsorption and catalytic activation of O 2 in single atom iron catalysts with graphene-based substrates

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Catalytic oxidation of nitric oxide (NO) over different catalysts: an overview

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Single-atom iron catalyst with single-vacancy graphene-based substrate as a novel catalyst for NO oxidation: a theoretical study

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Screening the activity of single-atom catalysts for the catalytic oxidation of sulfur dioxide with a kinetic activity model

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Hydrogen bonding rather than cation bridging promotes graphene oxide attachment to lipid membranes in the presence of heavy metals

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Theoretical studies of Li incorporation into Si(111)

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Electronic structure of substitutionally Mn-doped graphene

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A quantum explanation of the magnetic properties of Mn-doped graphene

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Optical properties of graphene

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Inhomogeneous Electron Gas

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One-Particle Properties of an Inhomogeneous Interacting Electron Gas

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Ab initio molecular dynamics for open-shell transition metals

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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From ultrasoft pseudopotentials to the projector augmented-wave method

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Adsorption of H 2 O , N H 3 , CO, N O 2 , and NO on graphene: A first-principles study

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Generalized Gradient Approximation Made Simple

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The electronic properties of graphene

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Electronic properties of graphene in a strong magnetic field

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Energy Gaps in "Metallic" Single-Walled Carbon Nanotubes

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What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Bimetallic Titanium‐Manganese on Nitrogen‐ and Boron‐Doped Graphene Structures Catalyze Nitrogen Reduction for Ammonia Synthesis

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Activation of NO 2 by Modifying the Porphyrin Unit with Oxygen in a MnN 4 Graphene Layer

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Technological solutions for NOx, SOx, and VOC abatement: recent breakthroughs and future directions

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Insight into the mechanism on NO reduction over dual-atom Fe-Cu catalyst supported on N-dopped graphene: A DFT study

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Low-temperature and in-situ regenerable ozone decomposition in aircraft with zeolite-encapsulated manganese-oxo cluster catalyst

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Electrocatalytic nitrite conversion to ammonia over Mn single atoms anchored on MoO3-x

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Structure evolution and durability of Metal-Nitrogen-Carbon (M = Co, Ru, Rh, Pd, Ir) based oxygen evolution reaction electrocatalyst: A theoretical study

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The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation

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Screening and prediction of metal-doped α-borophene monolayer for nitric oxide elimination

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Selective adsorption of coalbed methane on multilayer defective graphene nanostructures and their Mn-modified nanostructures: A DFT study

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Adsorption of NO x ( x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

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Coordination effects on the binding of late 3d single metal species to cyanographene

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Denitrification activity test of a V modified Mn-based ceramic filter

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Research Progress and Application of Single-Atom Catalysts: A Review

Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.