Theoretical study on the structure and dehydrogenation mechanism of mixed metal amidoborane, Na[Li(NH2BH3)]2

2013 ◽  
Vol 581 ◽  
pp. 59-65 ◽  
Author(s):  
Kun Wang ◽  
Jian-Guo Zhang ◽  
Piao He
Keyword(s):  
Theoretical Study ◽  
Mixed Metal ◽  
Dehydrogenation Mechanism

scholarly journals Mixed-Cation Mixed-Metal Halide Perovskites for Photovoltaic Applications: A Theoretical Study

ACS Omega ◽  
2020 ◽  
Vol 5 (8) ◽  
pp. 4347-4351 ◽  
Author(s):  
Rongjian Sa ◽  
Diwen Liu ◽  
Yiting Chen ◽  
Shaoming Ying
Keyword(s):  
Theoretical Study ◽  
Metal Halide ◽  
Mixed Metal ◽  
Mixed Cation ◽  
Photovoltaic Applications ◽  
Halide Perovskites

The theoretical study of dehydrogenation mechanism from Sr(NH2BH3)2

2019 ◽  
Vol 31 (1) ◽  
pp. 339-350 ◽  
Author(s):  
Nai-xia Lv ◽  
Jing-cong Tao ◽  
Hong-ping Li
Keyword(s):  
Theoretical Study ◽  
Dehydrogenation Mechanism

Pt–Mo and Pt–W Mixed-Metal Clusters with Chelating or Bridging Diphosphine Short-Bite Ligands (Ph2P)2NH and (Ph2P)2N(CH2)9CH3: A Combined Synthetic and Theoretical Study

2012 ◽  
Vol 51 (21) ◽  
pp. 11549-11561 ◽  
Author(s):  
Stefano Todisco ◽  
Vito Gallo ◽  
Piero Mastrorilli ◽  
Mario Latronico ◽  
Nazzareno Re ◽  
...  
Keyword(s):  
Metal Clusters ◽  
Theoretical Study ◽  
Mixed Metal ◽  
Mixed Metal Clusters

Theoretical study of the structure and dehydrogenation mechanism of sodium hydrazinidoborane

2017 ◽  
Vol 16 (03) ◽  
pp. 1750020 ◽  
Author(s):  
Tong Li ◽  
Kun Wang ◽  
Jian-Guo Zhang
Keyword(s):  
Alkali Metal ◽  
Hydrogen Storage ◽  
Systematic Study ◽  
Theoretical Study ◽  
High Capacity ◽  
Calculated Rate ◽  
Dehydrogenation Mechanism

Alkali-metal hydrazinidoboranes have been recently investigated as a new stable high-capacity material for hydrogen storage, necessitating an exploration of the dehydrogenation mechanism for further developments in this field. Herein, we present a first systematic study of the structure and dehydrogenation mechanism of sodium hydrazinidoborane (NaHB) with three possible pathways considered: pathway A, corresponding to unimolecular dehydrogenation; pathway B, featuring dehydrogenation of the (NaHB)2 dimer via two different sub-pathways, and pathway C, corresponding to direct dehydrogenation (as compared to B). The calculated rate of the most probable dehydrogenation pathway (B, 3.28[Formula: see text]min[Formula: see text] is similar to that obtained experimentally (12.26[Formula: see text]min[Formula: see text], supporting the validity of our findings.

Template-free synthesis of hierarchical mixed-metal cobaltites: Electrocapacitive and Theoretical study

2017 ◽  
Vol 225 ◽  
pp. 514-524 ◽  
Author(s):  
Hitesh Adhikari ◽  
Dipesh Neupane ◽  
C.K. Ranaweera ◽  
John Candler ◽  
Ram K. Gupta ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Mixed Metal ◽  
Template Free

Observation of a mixed-metal transition in a d8–d10 heterobimetallic Pt–Ag cyanide system: Experimental and theoretical study

2010 ◽  
Vol 363 (11) ◽  
pp. 2637-2642 ◽  
Author(s):  
François Baril-Robert ◽  
Veladri Palla ◽  
Xiaobo Li ◽  
Renante Yson ◽  
Howard H. Patterson
Keyword(s):  
Theoretical Study ◽  
Mixed Metal
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