scholarly journals Catalytic behavior of metal catalysts in high-temperature RWGS reaction: In-situ FT-IR experiments and first-principles calculations

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Sungjun Choi ◽  
Byoung-In Sang ◽  
Jongsup Hong ◽  
Kyung Joong Yoon ◽  
Ji-Won Son ◽  
...  
Keyword(s):  
High Temperature ◽  
First Principles ◽  
Metal Catalysts ◽  
First Principles Calculations ◽  
Catalytic Behavior ◽  
Rwgs Reaction ◽  
Ft Ir

Defect Complexes and Non-Equilibrium Processes Underlying the P-Type Doping of GaN

1998 ◽  
Vol 537 ◽  
Author(s):  
Fernando A. Reboredo ◽  
Sokrates T. Pantelides
Keyword(s):  
High Temperature ◽  
Experimental Evidence ◽  
First Principles ◽  
Final Anneal ◽  
First Principles Calculations ◽  
Defect Complexes ◽  
Equilibrium Processes ◽  
Open Questions ◽  
High Temperature Anneal ◽  
P Type

AbstractIt is well known that hydrogen plays a key role in p-type doping of GaN. It is believed that H passivates substitutional Mg during growth by forming a Mgs-N-Hi complex; in subsequent annealing, H is removed, resulting in p-type doping. Several open questions have remained, however, such as experimental evidence for other complexes involving Mg and H and difficulties in accounting for the relatively high-temperature anneal needed to remove H. We present first principles calculations in terms of which we show that the doping process is in fact significantly more complex. In particular, interstitial Mg plays a major role in limiting p-type doping. Overall, several substitutional/interstitial complexes form and can bind H, with vibrational frequencies that account for hitherto unidentified observed lines. We predict that these defects, which limit doping efficiency, can be eliminated by annealing in an atmosphere of H and N prior to the final anneal that removes H.

First-principles calculations and high thermoelectric performance of La–Nb doped SrTiO3 ceramics

2019 ◽  
Vol 7 (1) ◽  
pp. 236-247 ◽  
Author(s):  
Yan Li ◽  
Qing-Yu Hou ◽  
Xiao-Huan Wang ◽  
Hui-Jun Kang ◽  
Xinba Yaer ◽  
...  
Keyword(s):  
High Temperature ◽  
Thermoelectric Material ◽  
First Principles ◽  
Waste Heat ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
High Temperature Application ◽  
Temperature Application ◽  
Electrical Generation ◽  
Srtio3 Ceramics

SrTiO3 is a promising thermoelectric material for high temperature application of waste heat electrical generation.

Sign in / Sign up

Export Citation Format

Share Document