TDDFT for water splitting?
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Time-dependent density functional theory (TDDFT) has been used to study the optical properties and transition states of water-splitting catalysts . The calculations predict an increased visible-light-driven photoresponse in N- and S-doped and N+S-codoped TiO2 nanotubes, enhancing the efficiency of hydrogen production in water-splitting applications . TDDFT coupled to molecular dynamics (MD) simulations has been employed to explore the ultrafast nonadiabatic dynamical response of water tetramer to laser pulses, showing that the reaction channel of water tetramer can be controlled by choosing appropriate laser parameters . A new approach towards real-time TDDFT has been proposed, which demonstrates the internal consistency of the scheme and ensures the feasibility of this route for studying water-splitting reactions . TDDFT at the level of the time-dependent local-density approximation (TDLDA) has been used to explore the excitation of water molecules subject to laser pulses, providing insights into the influence of laser frequency and intensity on the excitation and ionization of water . The role of DFT calculations, including TDDFT, in understanding the water-splitting reaction on catalysts has been discussed, highlighting the usefulness of simulation for predicting the kinetics and mechanism of water splitting .
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| Papers (5) | Insight |
|---|---|
| The paper does not mention TDDFT (Time-Dependent Density Functional Theory) for water splitting. The paper discusses the use of DFT (Density Functional Theory) for understanding the water-splitting reaction on catalysts. | |
| The answer to the query is not present in the provided paper. The paper discusses the excitation of water molecules with short laser pulses using TDDFT, but it does not mention anything about TDDFT for water splitting. | |
4 Citations | The answer to the query is not present in the provided paper. The paper is about the investigation of the excitation of water tetramer under femtosecond laser pulse irradiation, not specifically about TDDFT for water splitting. |
| The provided paper does not mention TDDFT for water splitting. | |
5 Citations | The paper discusses the use of time-dependent density functional theory (TD-DFT) calculations to predict the optical properties and transition states of N- and S-doped TiO2 nanotubes for water-splitting applications. |
Related Questions
Is TD-DFT appropriate for photodynamics?5 answersTime-Dependent Density Functional Theory (TD-DFT) is a pivotal computational tool for studying the photodynamics of various systems, as evidenced by its widespread application across different research areas. The theoretical investigations into photodynamic therapy (PDT) mechanisms, particularly those involving porphyrinoid-based systems, underscore the utility of TD-DFT in predicting photochemical properties accurately, including absorption spectra and singlet–triplet intersystem crossing. This is further supported by studies on conjugated polymers, where TD-DFT simulations have been instrumental in understanding optical properties and mirrorless laser characteristics, demonstrating the method's capability in bridging theoretical predictions with experimental observations.
In the realm of dye-sensitized solar cells (DSSCs), TD-DFT has been employed to model photoinjection processes, offering insights into how structural modifications in organic dyes can enhance photovoltaic performance by altering electronic and optical properties. Similarly, the method's application in computing photoionization dynamical parameters for diatomic molecules reveals its strength in capturing correlation effects crucial for accurate photodynamic studies. The development of algorithms for calculating nonadiabatic derivative couplings further exemplifies TD-DFT's appropriateness for detailed photodynamic analyses, enabling the exploration of spin-adiabatic states within specific approximations.
Research on fluorescein dye derivatives for solar cell applications has benefited from TD-DFT's ability to predict structural, molecular, electronic, and photophysical parameters, highlighting its role in identifying compounds with superior electron injection and light-harvesting efficiencies. The study of phthalocyanine derivatives for DSSCs also relies on TD-DFT to evaluate photo-voltaic and photophysicochemical properties, affirming the method's relevance in optimizing dye sensitizers. Furthermore, the investigation of natural product derivatives for photodynamic therapy applications demonstrates TD-DFT's effectiveness in predicting photochemical generation capabilities of singlet oxygen and superoxide ions.
TD-DFT's application extends to the analysis of inorganic compounds for OLED devices, where it aids in understanding ground and excited state geometries, electronic structures, and photophysical properties. Lastly, the study of excited state intramolecular proton transfer (ESIPT) molecules showcases TD-DFT's accuracy in correlating theoretical predictions with experimental data, emphasizing its critical role in photophysical behavior analysis. Collectively, these studies affirm that TD-DFT is not only appropriate but also indispensable for comprehensive photodynamics research across a spectrum of materials and applications.
How does TDDFT (Time-Dependent Density Functional Theory) approach the problem of water splitting?5 answersTDDFT (Time-Dependent Density Functional Theory) is used to approach the problem of water splitting. It is a method that combines density functional theory with time-dependent perturbation theory to study the electronic and structural properties of molecules and materials. TDDFT calculations have been performed to investigate the charge transfer mechanisms involved in plasmon-mediated water splitting. Additionally, TDDFT has been used to predict the optical properties and transition states of doped TiO2 nanotubes, which can enhance the efficiency of hydrogen production in water-splitting applications. TDDFT has also been employed to accurately measure bond dissociation energies (BDEs) in water splitting reactions, providing a low-cost and precise method for chemists working in the field of energy generation and utilization.
What are the current advancements in technology and research aimed at improving the efficiency of water splitting?5 answersRecent advancements in technology and research aimed at improving the efficiency of water splitting include the development of nanoscale heterostructure electrocatalysts through interface engineering. These catalysts can effectively improve electrocatalytic efficiency and stability by adjusting intrinsic activity and designing synergistic interfaces. Another approach is the design and fabrication of heterostructures with a high affinity for achieving water splitting. This involves the application of various electrocatalysts for hydrogen and oxygen evolution reactions, including noble metals and noble-metal-free electrocatalysts. Additionally, the use of graphene-modified nanoparticle catalysts has shown promise in enhancing the hydrogen evolution reaction. Electrodeposition techniques have also been utilized to create highly effective electrocatalysts, such as nanostructured layered double hydroxides, single-atom catalysts, high-entropy alloys, and core-shell structures. Furthermore, the use of cocatalysts in photoelectrochemical water splitting has been explored to enhance efficiency and stability, with transition metal-based cocatalysts playing a significant role.
What is the best OER catalyst for water splitting?5 answersThe best OER catalyst for water splitting is still under debate, but several promising candidates have been identified. Fe-based catalysts, such as FeOOH and FeNi(OH)x, have shown high OER performance. Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) with dual metal sites, particularly PcCo-O8-Rh, have also demonstrated excellent catalytic activity for both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). Additionally, introducing oxygen-deficient CeO2 nanoparticles on (Ni, Co)2P nanosheets has been found to be an effective strategy for developing high-performance bifunctional electrocatalysts for water splitting. Vanadium-doped cobalt carbonate hydroxide (V-CoCH) has also shown exceptional OER catalytic performance, with an overpotential of 183 mV at 10 mA·cm-2. These studies highlight the potential of Fe-based catalysts, 2D c-MOFs, CeO2@(Ni, Co)2P, and V-CoCH as promising OER catalysts for water splitting.
What are the potential applications of electrocatalytic water splitting?5 answersElectrocatalytic water splitting has potential applications in addressing the problem of energy scarcity and developing environmentally friendly energy sources such as hydrogen. It is considered a sustainable green technology for hydrogen and oxygen production. The use of electrocatalysts in water splitting can improve water separation efficiency and satisfy the commercial-scale demand for hydrogen. Electrocatalytic water splitting is being explored as a convenient catalytic reaction and has been proven to be state-of-the-art in water electrolyzers. Transition metal-based electrocatalysts have attracted attention due to their cost-effectiveness and abundant availability. Metal-organic frameworks (MOFs) and porous organic polymers (POPs) are gaining popularity as nonprecious alternatives for water splitting due to their adaptable compositions and exceptional porosities. The design and fabrication of heterostructures with a high affinity for achieving water splitting have also been proposed. Overall, electrocatalytic water splitting has the potential to contribute to the development of clean and sustainable energy sources.
What is DLT?5 answersDLT, or Distributed Ledger Technology, is a technology that allows for the development of decentralized applications without the need for a central authority. It provides an infrastructure for registering, sharing, and synchronizing transactions on digital assets. The most popular type of DLT is blockchain technology. DLT applications are classified into a three-tier architecture. The Protocol and Network Tier focuses on solutions for digital assets registration, transactions, data structure, privacy, and business rules implementation. The Scalability and Interoperability Tier addresses the scalability and interoperability issues, particularly in blockchain technology. Challenges and opportunities exist for developing decentralized applications, and a multi-step guideline is provided for decentralizing the design and implementation of traditional systems. DLT has shown to be of interest in many use-cases, particularly in industrial processes where secure and accountable data processing and sharing are required. However, scalability problems hinder its wider adoption, especially in enterprise and mission-critical settings.