Cargando…

Density functional theory study of palladium cluster adsorption on a graphene support

The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites are comprehensively studied through quantum mechanical methods. Geometries of these clusters are optimized with the well-calibrated Minnesota functional M06-2X. The adsorption energies calculated at the M06-2X/LANL2...

Descripción completa

Detalles Bibliográficos
Autores principales:	Hussain, Riaz, Saeed, Muhammad, Mehboob, Muhammad Yasir, Khan, Saif Ullah, Usman Khan, Muhammad, Adnan, Muhammad, Ahmed, Mahmood, Iqbal, Javed, Ayub, Khurshid
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9054311/ https://www.ncbi.nlm.nih.gov/pubmed/35517764 http://dx.doi.org/10.1039/d0ra01059f

Ejemplares similares

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B(12)N(12) Nanocages: A Comparative DFT Study
por: Hussain, Shahid, et al.
Publicado: (2020)

Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Au(m)–xCu(x) clusters
por: Hussain, Fakhar, et al.
Publicado: (2022)

In Silico Designing of Mg(12)O(12) Nanoclusters with a Late Transition Metal for NO(2) Adsorption: An Efficient Approach toward the Development of NO(2) Sensing Materials
por: Hussain, Shahid, et al.
Publicado: (2021)

Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells
por: Riaz, Saim, et al.
Publicado: (2022)

A Theoretical Framework of Zinc-Decorated Inorganic Mg(12)O(12) Nanoclusters for Efficient COCl(2) Adsorption: A Step Forward toward the Development of COCl(2) Sensing Materials
por: Hussain, Shahid, et al.
Publicado: (2021)

Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study
por: Sarfaraz, Sehrish, et al.
Publicado: (2023)

Adsorption of Industrial Gases (CH(4), CO(2), and CO) on Olympicene: A DFT and CCSD(T) Investigation
por: Sohail, Uroosa, et al.
Publicado: (2022)

In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells
por: Khan, Muhammad Usman, et al.
Publicado: (2020)

Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering
por: Sattar, Abdul, et al.
Publicado: (2022)

Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells
por: Khan, Muhammad Usman, et al.
Publicado: (2019)

Designing Novel Zn-Decorated Inorganic B(12)P(12) Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO(2) Sensing Materials
por: Hussain, Shahid, et al.
Publicado: (2020)

Deciphering the electrochemical sensing capability of novel Ga(12)As(12) nanocluster towards chemical warfare phosgene gas: insights from DFT
por: Javed, Muhammad, et al.
Publicado: (2023)

Acute Lobar Nephronia in an infant presented as a renal tumor
por: Masood, Yasir, et al.
Publicado: (2020)

Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells
por: Rashid, Ehsan Ullah, et al.
Publicado: (2022)

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach
por: Sajid, Hasnain, et al.
Publicado: (2021)

Density functional theory, molecular docking and bioassay studies on (S)-2-hydroxy-N-(2S,3S,4R,E)-1,3,4 trihydroxyicos-16-en-2-yl)tricosanamide
por: Rahman, Taj Ur, et al.
Publicado: (2019)

Effects of anterior chamber depth and axial length on corneal endothelial cell density after phacoemulsification
por: Khalid, Muhammad, et al.
Publicado: (2019)

Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study
por: Siddique, Sabir Ali, et al.
Publicado: (2021)

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells
por: Rasool, Alvina, et al.
Publicado: (2021)

Influence of Graphene Oxide Contents on Mechanical Behavior of Polyurethane Composites Fabricated with Different Diisocyanates
por: Akram, Nadia, et al.
Publicado: (2021)

Designing indacenodithiophene based non-fullerene acceptors with a donor–acceptor combined bridge for organic solar cells
por: Ans, Muhammad, et al.
Publicado: (2019)

Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells
por: Ans, Muhammad, et al.
Publicado: (2019)

Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions
por: Gul, Iram, et al.
Publicado: (2022)

Physicochemical Characterization of Finasteride Nanosystem for Enhanced Topical Delivery
por: Irfan, Malik Muhammad, et al.
Publicado: (2021)

Improving the electrical properties of graphene layers by chemical doping
por: Khan, Muhammad Farooq, et al.
Publicado: (2014)

Synergistic Antibacterial Screening of Cymbopogon citratus and Azadirachta indica: Phytochemical Profiling and Antioxidant and Hemolytic Activities
por: Hussain, Shabbir, et al.
Publicado: (2023)

Removal of Doxycycline from Water using Dalbergia sissoo Waste Biomass Based Activated Carbon and Magnetic Oxide/Activated Bioinorganic Nanocomposite in Batch Adsorption and Adsorption/Membrane Hybrid Processes
por: Zahoor, Muhammad, et al.
Publicado: (2022)

Electrospun Nanofiber-Based Viroblock/ZnO/PAN Hybrid Antiviral Nanocomposite for Personal Protective Applications
por: Salam, Abdul, et al.
Publicado: (2021)

Gold, Silver, and Palladium Nanoparticles: A Chemical Tool for Biomedical Applications
por: Yaqoob, Sundas Bahar, et al.
Publicado: (2020)

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation
por: Aetizaz, Muhammad, et al.
Publicado: (2023)

Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations
por: Khalid, Muhammad, et al.
Publicado: (2019)

Interaction driven quantum Hall effect in artificially stacked graphene bilayers
por: Iqbal, Muhammad Zahir, et al.
Publicado: (2016)

Carbopol Based Hydrogels for ITOPRIDE Hydrochloride Delivery; Synthesis, Characterization and Comparative Assessment with Various Monomers
por: Sarfraz, Muhammad, et al.
Publicado: (2022)

Efficient Matching-Based Parallel Task Offloading in IoT Networks
por: Malik, Usman Mahmood, et al.
Publicado: (2022)

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O(2) Bond: A Key Step in Water Splitting Reactions
por: Kosar, Naveen, et al.
Publicado: (2022)

Exploring the Effect of Metformin to Lower Thyroid-Stimulating Hormone in Euthyroid and Hypothyroid Type-2 Diabetic Patients
por: Haroon, Sundus Mariyum, et al.
Publicado: (2021)

Epidemiology of Ectoparasites (Ticks, Lice, and Mites) in the Livestock of Pakistan: A Review
por: Muhammad, Ali, et al.
Publicado: (2021)

An empirical demonstration of the effect of study design on density estimations
por: Nawaz, Muhammad Ali, et al.
Publicado: (2021)

Are we doing enough? Evaluation of the Polio Eradication Initiative in a district of Pakistan's Punjab province: a LQAS study
por: Mushtaq, Muhammad Umair, et al.
Publicado: (2010)

Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations
por: Rizwan, Komal, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_7j7dfejbdrnct2j5f7h2p675a8