Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol
Fuente:
arXiv
Saved in:
| Main Authors: | Balasubramanian, Avaneesh, Jha, Pawan Kumar, Kaluskar, Kaustubh, Shetty, Sharan, Gautam, Gopalakrishnan Sai |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials
by: Devi, Reshma, et al.
Published: (2025)
by: Devi, Reshma, et al.
Published: (2025)
Performance of the r$^{2}$SCAN functional in transition metal oxides
by: Swathilakshmi, S., et al.
Published: (2023)
by: Swathilakshmi, S., et al.
Published: (2023)
Accuracy of metaGGA functionals in describing transition metal fluorides
by: Tekliye, Dereje Bekele, et al.
Published: (2024)
by: Tekliye, Dereje Bekele, et al.
Published: (2024)
Ab-initio study of the energy competition between Γand K valleys in bilayer transition metal dichalcogenides
by: Olin, Sam, et al.
Published: (2023)
by: Olin, Sam, et al.
Published: (2023)
Evaluation of P3-type layered oxides as K-ion battery cathodes
by: Jha, Pawan Kumar, et al.
Published: (2023)
by: Jha, Pawan Kumar, et al.
Published: (2023)
Spin and Orbital Edelstein effect in gated monolayer transition metal dichalcogenides
by: Gautam, Tapesh, et al.
Published: (2025)
by: Gautam, Tapesh, et al.
Published: (2025)
Real-space methods for ab initio modelling of surfaces and interfaces under external potential bias
by: Ramakrishnan, Kartick, et al.
Published: (2025)
by: Ramakrishnan, Kartick, et al.
Published: (2025)
First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
by: Kumar, Sachin, et al.
Published: (2025)
by: Kumar, Sachin, et al.
Published: (2025)
Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
by: Li, Siheng, et al.
Published: (2024)
by: Li, Siheng, et al.
Published: (2024)
Ab-initio investigations of novel potential all-d metal Heusler alloys Co$_2$MnNb
by: Kumar, Sumit, et al.
Published: (2024)
by: Kumar, Sumit, et al.
Published: (2024)
Role of chalcogen vacancies and hydrogen in the optical and electrical properties of bulk transition-metal dichalcogenides
by: Khalid, Shoaib, et al.
Published: (2024)
by: Khalid, Shoaib, et al.
Published: (2024)
Effect of alloying additions on the lattice ordering of Ti$_2$AlNb intermetallic
by: Chirumamilla, Adilakshmi, et al.
Published: (2025)
by: Chirumamilla, Adilakshmi, et al.
Published: (2025)
Exploration of oxyfluoride frameworks as Na-ion cathodes
by: Deb, Debolina, et al.
Published: (2024)
by: Deb, Debolina, et al.
Published: (2024)
Fluoride Frameworks as Potential Calcium Battery Cathodes
by: Tekliye, Dereje Bekele, et al.
Published: (2024)
by: Tekliye, Dereje Bekele, et al.
Published: (2024)
Elastic properties of transition metal dichalcogenides
by: Azadi, S., et al.
Published: (2025)
by: Azadi, S., et al.
Published: (2025)
An altermagnetic materials library in intercalated transition-metal dichalcogenides
by: Day-Roberts, Ezra, et al.
Published: (2026)
by: Day-Roberts, Ezra, et al.
Published: (2026)
Analytical exciton energies in monolayer transition-metal dichalcogenides
by: Dinh, Hanh T., et al.
Published: (2024)
by: Dinh, Hanh T., et al.
Published: (2024)
Leveraging transfer learning for accurate estimation of ionic migration barriers in solids
by: Devi, Reshma, et al.
Published: (2025)
by: Devi, Reshma, et al.
Published: (2025)
Optimal pre-train/fine-tune strategies for accurate material property predictions
by: Devi, Reshma, et al.
Published: (2024)
by: Devi, Reshma, et al.
Published: (2024)
Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
by: Bryk, T., et al.
Published: (2025)
by: Bryk, T., et al.
Published: (2025)
Ab initio insights on the ultrafast strong-field dynamics of anatase TiO$_2$
by: B, Sruthil Lal S., et al.
Published: (2023)
by: B, Sruthil Lal S., et al.
Published: (2023)
Cyclic structure of Landau levels in transition metal dichalcogenide semiconductors
by: Ding, Peize, et al.
Published: (2025)
by: Ding, Peize, et al.
Published: (2025)
On the origin of diverse interlayer charge redistribution in transition-metal dichalcogenides
by: Gao, Yu-Meng, et al.
Published: (2026)
by: Gao, Yu-Meng, et al.
Published: (2026)
Effects of uniaxial strain on monolayer transition-metal dichalcogenides revisited
by: Evangelista, Igor, et al.
Published: (2026)
by: Evangelista, Igor, et al.
Published: (2026)
Ab initio Monte Carlo prediction of order-to-disorder transitions in multicomponent MXenes
by: Oyeniran, Noah, et al.
Published: (2026)
by: Oyeniran, Noah, et al.
Published: (2026)
Magnetoelastic coupling in intercalated transition metal dichalcogenides
by: Kar, A., et al.
Published: (2025)
by: Kar, A., et al.
Published: (2025)
Review on thermoelectric properties of transition metal dichalcogenides
by: Pallecchi, I., et al.
Published: (2025)
by: Pallecchi, I., et al.
Published: (2025)
Ab initio investigation of layered TMGeTe3 alloys for phase-change applications
by: Jiang, Yihui, et al.
Published: (2024)
by: Jiang, Yihui, et al.
Published: (2024)
Ab initio study of flexoelectricity in MXene monolayers
by: Kumar, Shashikant, et al.
Published: (2025)
by: Kumar, Shashikant, et al.
Published: (2025)
Evaluation of Foundational Machine Learned Interatomic Potentials for Migration Barrier Predictions
by: Bheemaguli, Achinthya Krishna, et al.
Published: (2025)
by: Bheemaguli, Achinthya Krishna, et al.
Published: (2025)
Exploring Multi-Transition-Metal NASICON Frameworks as High-Performance Cathodes for Sodium-Ion Batteries
by: Behara, Santosh, et al.
Published: (2026)
by: Behara, Santosh, et al.
Published: (2026)
Investigating Ionic Diffusivity in Amorphous Solid Electrolytes using Machine Learned Interatomic Potentials
by: Seth, Aqshat, et al.
Published: (2024)
by: Seth, Aqshat, et al.
Published: (2024)
Experimental and Computational Demonstration of a Highly Stable, in-situ Pt Decorated Sputtered ZnO Hydrogen Sensor for sub-ppm Level Detection
by: Ghosh, Puja, et al.
Published: (2025)
by: Ghosh, Puja, et al.
Published: (2025)
Exploration of amorphous V$_2$O$_5$ as cathode for magnesium batteries
by: Choyal, Vijay, et al.
Published: (2025)
by: Choyal, Vijay, et al.
Published: (2025)
Realization of 2/3-layer transition metal dichalcogenides
by: Zhao, Ya-Xin, et al.
Published: (2024)
by: Zhao, Ya-Xin, et al.
Published: (2024)
Theory of magnetotrion-polaritons in transition metal dichalcogenide monolayers
by: Kudlis, A., et al.
Published: (2024)
by: Kudlis, A., et al.
Published: (2024)
\textit{Ab initio} Wannier-representation-based calculations of photocurrent in semiconductors and metals
by: Xu, Junqing, et al.
Published: (2024)
by: Xu, Junqing, et al.
Published: (2024)
Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
by: Kim, Sejoong
Published: (2024)
by: Kim, Sejoong
Published: (2024)
Ab initio modeling of superconducting alloys
by: Ferreira, Pedro N., et al.
Published: (2024)
by: Ferreira, Pedro N., et al.
Published: (2024)
Ab initio simulation of the first-order proton-ordering transition in water ice
by: Zhang, Qi, et al.
Published: (2026)
by: Zhang, Qi, et al.
Published: (2026)
Similar Items
-
A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials
by: Devi, Reshma, et al.
Published: (2025) -
Performance of the r$^{2}$SCAN functional in transition metal oxides
by: Swathilakshmi, S., et al.
Published: (2023) -
Accuracy of metaGGA functionals in describing transition metal fluorides
by: Tekliye, Dereje Bekele, et al.
Published: (2024) -
Ab-initio study of the energy competition between Γand K valleys in bilayer transition metal dichalcogenides
by: Olin, Sam, et al.
Published: (2023) -
Evaluation of P3-type layered oxides as K-ion battery cathodes
by: Jha, Pawan Kumar, et al.
Published: (2023)