Mechanism of ozone adsorption and activation on B-, N-, P-, and Si-doped graphene: A DFT study

Preferential Growth of the Cobalt (200) Facet in Co@N–C for Enhanced Performance in a Fenton-like Reaction

(2021) Lipeng Wu et al.   ACS Catalysis

Reactive Oxygen Species and Catalytic Active Sites in Heterogeneous Catalytic Ozonation for Water Purification

(2020) Guangfei Yu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Different non-radical oxidation processes of persulfate and peroxymonosulfate activation by nitrogen-doped mesoporous carbon

(2020) Hai-Bin Qiu et al.   CHINESE CHEMICAL LETTERS

Si-doped graphene nanosheets for NOx gas sensing

(2020) Fang Niu et al.   SENSORS AND ACTUATORS B-CHEMICAL

Photocatalytic degradation of amoxicillin by carbon quantum dots modified K2Ti6O13 nanotubes: Effect of light wavelength

(2019) Qiankun Chen et al.   CHINESE CHEMICAL LETTERS

Ni-Induced C-Al2O3-Framework (NiCAF) Supported Core–Multishell Catalysts for Efficient Catalytic Ozonation: A Structure-to-Performance Study

(2019) Kajia Wei et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Insights into Heteroatom-Doped Graphene for Catalytic Ozonation: Active Centers, Reactive Oxygen Species Evolution, and Catalytic Mechanism

(2019) Zilong Song et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Electric field assisted activation of CO2 over P-doped graphene: A DFT study

(2019) Mehdi D. Esrafili   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Single-Atom Mn–N4 Site-Catalyzed Peroxone Reaction for the Efficient Production of Hydroxyl Radicals in an Acidic Solution

(2019) Zhuang Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Ozonation of Ketoprofen with In Situ N-Doped Carbon: A Novel Synergetic Mechanism of Hydroxyl Radical Oxidation and an Intra-Electron-Transfer Nonradical Reaction

(2019) Zhiqiang Sun et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Occurrence of both hydroxyl radical and surface oxidation pathways in N-doped layered nanocarbons for aqueous catalytic ozonation

(2019) Yuxian Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Research progress of graphene-based nanomaterials for the environmental remediation

(2019) Xiaoru Pan et al.   CHINESE CHEMICAL LETTERS

A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

(2019) Bin Wang et al.   THEORETICAL CHEMISTRY ACCOUNTS

N-dependent ozonation efficiency over nitrogen-containing heterocyclic contaminants: A combined density functional theory study on reaction kinetics and degradation pathways

(2019) Yujie Yao et al.   CHEMICAL ENGINEERING JOURNAL

Tailored synthesis of active reduced graphene oxides from waste graphite: Structural defects and pollutant-dependent reactive radicals in aqueous organics decontamination

(2018) Yuxian Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Oxygen Vacancies Mediated Complete Visible Light NO Oxidation via Side-On Bridging Superoxide Radicals

(2018) Hao Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Catalytic Ozonation in Arrayed Zinc Oxide Nanotubes as Highly Efficient Mini-Column Catalyst Reactors (MCRs): Augmentation of Hydroxyl Radical Exposure

(2018) Shuo Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Role of Carbonaceous Aerosols in Catalyzing Sulfate Formation

(2018) Guangzhi He et al.   ACS Catalysis

Theoretical and experimental evidence for rGO-4-PP Nc as a metal-free Fenton-like catalyst by tuning the electron distribution

(2018) Guangfei Yu et al.   RSC Advances

Metal-free catalytic ozonation on surface-engineered graphene: Microwave reduction and heteroatom doping

(2018) Yuxian Wang et al.   CHEMICAL ENGINEERING JOURNAL

Electronic Structure Modulation of Graphitic Carbon Nitride by Oxygen Doping for Enhanced Catalytic Degradation of Organic Pollutants through Peroxymonosulfate Activation

(2018) Yaowen Gao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Effects of Atmospheric Water on ·OH-initiated Oxidation of Organophosphate Flame Retardants: A DFT Investigation on TCPP

(2017) Chao Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study

(2017) Nelson Y. Dzade et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

4-Phenoxyphenol-Functionalized Reduced Graphene Oxide Nanosheets: A Metal-Free Fenton-Like Catalyst for Pollutant Destruction

(2017) Lai Lyu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Oxygen Vacancy Associated Surface Fenton Chemistry: Surface Structure Dependent Hydroxyl Radicals Generation and Substrate Dependent Reactivity

(2017) Hao Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations

(2017) Philipp N. Plessow et al.   ACS Catalysis

Fast Electron Transfer and •OH Formation: Key Features for High Activity in Visible-Light-Driven Ozonation with C3N4 Catalysts

(2017) Jiadong Xiao et al.   ACS Catalysis

Density Functional Theory (DFT) Study To Unravel the Catalytic Properties of M-Exchanged MFI, (M = Be, Co, Cu, Mg, Mn, Zn) for the Conversion of Methane and Carbon Dioxide to Acetic Acid

(2017) Brian D. Montejo-Valencia et al.   ACS Catalysis

A Comparative Density Functional Study of Hydrogen Peroxide Adsorption and Activation on the Graphene Surface Doped with N, B, S, Pd, Pt, Au, Ag, and Cu Atoms

(2016) Derya Düzenli   Journal of Physical Chemistry C

Oxygen Reduction Reaction Mechanisms on Al-Doped X-Graphene (X = N, P, and S) Catalysts in Acidic Medium: A Comparative DFT Study

(2016) Mahesh Datt Bhatt et al.   Journal of Physical Chemistry C

Study on the adsorption properties of O 3 , SO 2 , and SO 3 on B-doped graphene using DFT calculations

(2016) Ali Shokuhi Rad et al.   JOURNAL OF SOLID STATE CHEMISTRY

N 2 O + CO reaction over Si- and Se-doped graphenes: An ab initio DFT study

(2015) Reza Gholizadeh et al.   APPLIED SURFACE SCIENCE

A Comparative Study of CO Oxidation on Nitrogen- and Phosphorus-Doped Graphene

(2015) Mehdi D. Esrafili et al.   CHEMPHYSCHEM

Mechanism of Catalytic Ozonation in Fe2O3/Al2O3@SBA-15 Aqueous Suspension for Destruction of Ibuprofen

(2015) Jishuai Bing et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Efficient catalytic ozonation of bisphenol-A over reduced graphene oxide modified sea urchin-like α-MnO2 architectures

(2015) Gang Li et al.   JOURNAL OF HAZARDOUS MATERIALS

A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets

(2014) Banchob Wanno et al.   SUPERLATTICES AND MICROSTRUCTURES

Effect of defects and dopants in graphene on hydrogen interaction in graphene-supported NaAlH4

(2013) Lingyun Xu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Novel Relationship between Hydroxyl Radical Initiation and Surface Group of Ceramic Honeycomb Supported Metals for the Catalytic Ozonation of Nitrobenzene in Aqueous Solution

(2009) Lei Zhao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ozone Adsorption on Graphene: Ab Initio Study and Experimental Validation

(2009) Geunsik Lee et al.   Journal of Physical Chemistry C