Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

Insights into the Role of Protonation in Covalent Triazine Framework-Based Photocatalytic Hydrogen Evolution

(2022) Huan Ye et al.   CHEMISTRY OF MATERIALS

Oxygen Evolution Reaction Driven by Charge Transfer from a Cr Complex to Co-Containing Polyoxometalate in a Porous Ionic Crystal

(2022) Yuto Shimoyama et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable Pd–Cu Hydride Catalyst for Efficient Hydrogen Evolution

(2022) Yanyan Jia et al.   NANO LETTERS

Molecular Adsorption of H2 on Small Neutral Silver–Copper Bimetallic Nanoparticles: A Search for Novel Hydrogen Storage Materials

(2022) Sathya M. Perera et al.   ACS Omega

Bifunctional Tungsten-Doped Ni(OH)2/NiOOH Nanosheets for Overall Water Splitting in an Alkaline Medium

(2022) Divya Rathore et al.   ACS Applied Nano Materials

Fullerene–Graphene Acceptor Drives Ultrafast Carrier Dynamics for Sustainable CdS Photocatalytic Hydrogen Evolution

(2022) Wenchao Wang et al.   ADVANCED FUNCTIONAL MATERIALS

Fabrication of three-dimensional nanocomposite with open cage fullerene polymer and MoS2 for enhanced electrochemical hydrogen evolution activity

(2022) Haichao Jiang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Theoretical study of hydrogen adsorption on the graphene quantum dots doped with various first row transition metals: Switch of spin state as a way to improve H2 adsorption

(2022) Michal Malček et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Realizing Negatively Charged Metal Atoms through Controllable d‐Electron Transfer in Ternary Ir 1− x Rh x Sb Intermetallic Alloy for Hydrogen Evolution Reaction

(2022) Zhiping Lin et al.   Advanced Energy Materials

First principle density functional theory study on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

(2022) ThankGod C. Egemonye et al.   Arabian Journal of Chemistry

Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

(2022) Tomsmith O. Unimuke et al.   ACS Omega

Understanding the role of near-surface solvent in electrochemical adsorption and electrocatalysis with theory and experiment

(2022) Mohammad Hasibul Hasan et al.   Current Opinion in Electrochemistry

Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

(2022) Hitler Louis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

2D boron nitride material as a sensor for H2SiCl2

(2022) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

(2022) Hitler Louis et al.   Materials Today Communications

Isolation, characterization, molecular electronic structure investigation, and in-silico modeling of the anti-inflammatory potency of trihydroxystilbene

(2022) Hitler Louis et al.   JOURNAL OF MOLECULAR STRUCTURE

Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound

(2022) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Tuning the Intermolecular Electron Transfer of Low-Dimensional and Metal-Free BCN/C60 Electrocatalysts via Interfacial Defects for Efficient Hydrogen and Oxygen Electrochemistry

(2021) Md Ariful Ahsan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials

(2021) Muhammad Ramzan Saeed Ashraf Janjua   INORGANIC CHEMISTRY

In Situ Investigation on Doping Effect in Co-Doped Tungsten Diselenide Nanosheets for Hydrogen Evolution Reaction

(2021) Wei Zhang et al.   Journal of Physical Chemistry C

Hydrogen Adsorption on Pillar[ ]arene: a Computational Study

(2021) I.K. Petrushenko et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Mechanisms of fullerene and single-walled carbon nanotube composite as the metal-free multifunctional electrocatalyst for the oxygen reduction, oxygen evolution, and hydrogen evolution

(2021) Xin Chen et al.   Molecular Catalysis

Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

(2021) Hasnain Sajid et al.   JOURNAL OF MOLECULAR MODELING

A New Class of Molecular Electrocatalysts for Hydrogen Evolution: Catalytic Activity of M3N@C2n (2n = 68, 78, and 80) Fullerenes

(2021) Alain R. Puente Santiago et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents

(2021) Muhammad Yar et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Theoretical Study of the Resveratrol Adsorption on B 12 N 12 and Mg‐Decoration B 12 N 12 Fullerenes

(2021) Masoome Sheikhi et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Engineering of Electron Affinity and Interfacial Charge Transfer of Graphene for Self-Powered Nonenzymatic Biosensor Applications

(2021) Mohamed Fathi Sanad et al.   ACS Applied Materials & Interfaces

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

(2021) Muhammad Ramzan Saeed Ashraf Janjua   INORGANIC CHEMISTRY

Phosphorus incorporation activates the basal plane of tungsten disulfide for efficient hydrogen evolution catalysis

(2021) Fan Wang et al.   Nano Research

In Situ Activated Co3–xNixO4 as a Highly Active and Ultrastable Electrocatalyst for Hydrogen Generation

(2021) Kailu Guo et al.   ACS Catalysis

Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium

(2021) Muhammad Ammar Mohammad Alwi et al.   ACS Omega

Optimizing Atomic Hydrogen Desorption of Sulfur‐Rich NiS 1+ x Cocatalyst for Boosting Photocatalytic H 2 Evolution

(2021) Duoduo Gao et al.   ADVANCED MATERIALS

Photocatalytic water splitting hydrogen production via environmental benign carbon based nanomaterials

(2021) Shelly Singla et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis

(2021) Md. Mehade Hasan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Modulation of graphene and graphdiyne by metaln (n = 1–5) adsorption and nucleation and the effect on hydrogen evolution reaction

(2021) Chunyan Sun et al.   APPLIED SURFACE SCIENCE

Universal low-temperature oxidative thermal redispersion strategy for green and sustainable fabrication of oxygen-rich carbons anchored metal nanoparticles for hydrogen evolution reactions

(2021) Yumei Peng et al.   CHEMICAL ENGINEERING JOURNAL

Eco-friendly synthesis of silver nanoparticles using Umbrella plant, and evaluation of their photocatalytic and antibacterial activities

(2020) Elias Emeka Elemike et al.   Inorganic and Nano-Metal Chemistry

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

(2020) Shahid Hussain et al.   ACS Omega

CO2 hydrogenation to formic acid over platinum cluster doped defective graphene: A DFT study

(2020) Ge Yan et al.   APPLIED SURFACE SCIENCE

Decorating CoNi layered double hydroxides nanosheet arrays with fullerene quantum dot anchored on Ni foam for efficient electrocatalytic water splitting and urea electrolysis

(2020) Yongqiang Feng et al.   CHEMICAL ENGINEERING JOURNAL

One-step method to achieve multiple decorations on lamellar MoS2 to synergistically enhance the electrocatalytic HER performance

(2020) Zhiping Lin et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Tailoring the Interfacial Interactions of van der Waals 1T-MoS2/C60 Heterostructures for High-Performance Hydrogen Evolution Reaction Electrocatalysis

(2020) Alain R. Puente Santiago et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhanced Potassium-Ion Storage of the 3D Carbon Superstructure by Manipulating the Nitrogen-Doped Species and Morphology

(2020) Yanhua Li et al.   Nano-Micro Letters

Coupling bimetallic Ni-Fe catalysts and nanosecond pulsed plasma for synergistic low-temperature CO2 methanation

(2020) Yuan Gao et al.   CHEMICAL ENGINEERING JOURNAL

Atomically dispersed platinum supported on curved carbon supports for efficient electrocatalytic hydrogen evolution

(2019) Daobin Liu et al.   Nature Energy

Fullerene-like WS2 supported Pd catalyst for hydrogen evolution reaction

(2019) Ping Xiao et al.   JOURNAL OF CATALYSIS

A DFT and MD study of reactive, H2 adsorption and optoelectronic properties of graphane nanoparticles – An influence of boron doping

(2019) Aleksandar Rikalo et al.   MATERIALS CHEMISTRY AND PHYSICS

Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

(2018) Masoome Sheikhi et al.   JOURNAL OF MOLECULAR STRUCTURE

Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles

(2016) Qing Tang et al.   ACS Catalysis

DFT, QTAIM, and NBO Study of Adsorption of Rare Gases into and on the Surface of Sulfur-Doped, Single-Wall Carbon Nanotubes

(2015) Hossein Tavakol et al.   Journal of Physical Chemistry C

Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies

(2015) Hong Li et al.   NATURE MATERIALS

Advancing the Electrochemistry of the Hydrogen-Evolution Reaction through Combining Experiment and Theory

(2014) Yao Zheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

(2012) Benjamin D. Dunnington et al.   Journal of Chemical Theory and Computation

Theory of electrocatalysis: hydrogen evolution and more

(2012) E. Santos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes

(2012) Javad Beheshtian et al.   SURFACE SCIENCE

Modeling nonlinear optics of nanosystems with sum-over-states model

(2011) Wei Quan Tian   JOURNAL OF COMPUTATIONAL CHEMISTRY

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY