First-principles calculations offer a useful complement to experiments by characterizing hydrogen permeance through dense metal membranes. We report calculations that combine quantum chemistry calculations and cluster expansion methods to describe the solubility, diffusivity, and permeation of inter
✦ LIBER ✦
First-principles based modeling of hydrogen permeation through Pd–Cu alloys
✍ Scribed by Lin Qin; Chao Jiang
- Book ID
- 119262288
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 606 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0360-3199
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Detailed first-principles models of hydr
✍
Lymarie Semidey-Flecha; Chen Ling; David S. Sholl
📂
Article
📅
2010
🏛
Elsevier Science
🌐
English
⚖ 438 KB
Validation of a dynamic model of hydroge
✍
Angelo Rossi; Giacomo Lamonaca; Alessia Santucci; Silvano Tosti
📂
Article
📅
2011
🏛
Elsevier
🌐
English
⚖ 621 KB
The effect of CO on hydrogen permeation
✍
Ted B. Flanagan; D. Wang; Kirk Shanahan
📂
Article
📅
2011
🏛
Elsevier Science
🌐
English
⚖ 557 KB
First-Principles-Based Monte Carlo Simul
✍
Eric W. Hansen; Matthew Neurock
📂
Article
📅
2000
🏛
Elsevier Science
🌐
English
⚖ 309 KB
Towards first principles-based identific
✍
Preeti Kamakoti; David S. Sholl
📂
Article
📅
2006
🏛
Elsevier Science
🌐
English
⚖ 314 KB
Using dense films of metal alloys offers a useful path towards fabricating membranes for hydrogen purification that simultaneously exhibit high H 2 fluxes and are chemically robust. Experimental identification of ternary alloys with these properties has been limited by the large resources needed to
The effects of gas mixtures on hydrogen
✍
John Hulme; Masao Komaki; Chikashi Nishimura; Jihye Gwak
📂
Article
📅
2011
🏛
Elsevier Science
🌐
English
⚖ 319 KB