Synthesis and catalytic properties of metal nanoparticles: Size, shape, support, composition, and oxidation state effects
BR Cuenya - Thin Solid Films, 2010 - Elsevier
Exciting new opportunities are emerging in the field of catalysis based on nanotechnology
approaches. A new understanding and mastery of catalysis could have broad societal …
approaches. A new understanding and mastery of catalysis could have broad societal …
High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery
J Yang, A Sudik, C Wolverton, DJ Siegel - Chemical Society Reviews, 2010 - pubs.rsc.org
Widespread adoption of hydrogen as a vehicular fuel depends critically upon the ability to
store hydrogen on-board at high volumetric and gravimetric densities, as well as on the …
store hydrogen on-board at high volumetric and gravimetric densities, as well as on the …
A high-throughput infrastructure for density functional theory calculations
The use of high-throughput density functional theory (DFT) calculations to screen for new
materials and conduct fundamental research presents an exciting opportunity for materials …
materials and conduct fundamental research presents an exciting opportunity for materials …
Finding nature's missing ternary oxide compounds using machine learning and density functional theory
Finding new compounds and their crystal structures is an essential step to new materials
discoveries. We demonstrate how this search can be accelerated using a combination of …
discoveries. We demonstrate how this search can be accelerated using a combination of …
Tuning kinetics and thermodynamics of hydrogen storage in light metal element based systems–a review of recent progress
H Wang, HJ Lin, WT Cai, LZ Ouyang, M Zhu - Journal of Alloys and …, 2016 - Elsevier
High capacity hydrogen storage is a key issue for future hydrogen energy. The hydrides,
constituted of light elements such as Li, B, C, N, Na, Mg, Al, Si, etc., are excellent candidates …
constituted of light elements such as Li, B, C, N, Na, Mg, Al, Si, etc., are excellent candidates …
Data mined ionic substitutions for the discovery of new compounds
The existence of new compounds is often postulated by solid state chemists by replacing an
ion in the crystal structure of a known compound by a chemically similar ion. In this work, we …
ion in the crystal structure of a known compound by a chemically similar ion. In this work, we …
[HTML][HTML] Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network
WA Saidi, W Shadid, IE Castelli - npj Computational Materials, 2020 - nature.com
The development of statistical tools based on machine learning (ML) and deep networks is
actively sought for materials design problems. While structure-property relationships can be …
actively sought for materials design problems. While structure-property relationships can be …
From the computer to the laboratory: materials discovery and design using first-principles calculations
The development of new technological materials has historically been a difficult and time-
consuming task. The traditional role of computation in materials design has been to better …
consuming task. The traditional role of computation in materials design has been to better …
A Bird's Eye view on process and engineering aspects of hydrogen storage
Hydrogen as a clean fuel is becoming vital in view of depleting fossil fuels and ever
increasing energy demand. Hence hydrogen generation and storage gains immense …
increasing energy demand. Hence hydrogen generation and storage gains immense …
The computational materials repository
DD Landis, JS Hummelshøj, S Nestorov… - … in Science & …, 2012 - ieeexplore.ieee.org
The possibilities for designing new materials based on quantum physics calculations are
rapidly growing, but these design efforts lead to a significant increase in the amount of …
rapidly growing, but these design efforts lead to a significant increase in the amount of …