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Synthesis, Crystal Structure, Electronic Structure, and Catalytic Properties of Ni 3 GaSb
Author(s) -
Roy Nilanjan,
Kumari Saroj,
Sikdar Ritobroto,
Sharma Anjali,
Ghanta Sivaprasad,
Sharma Sudhanshu,
Deshpande Parag A.,
Jana Partha P.
Publication year - 2021
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.202100064
Subject(s) - chemistry , crystal structure , crystallography , electronic structure , catalysis , acetylene , selectivity , single crystal , computational chemistry , organic chemistry
Single crystalline titled phase is synthesized by conventional high‐temperature solid‐state synthesis. Crystal structure of Ni 3 GaSb is re‐investigated by single‐crystal X‐ray diffraction and energy dispersive X‐ray analysis. The compound crystallizes in P 6 3 / mmc space group, the structure can be described as an intermediate of NiSb and Ni 2 In structures, similar to Ni 3 GaAs. Electronic structure of the compound is investigated by first‐principles electronic structure calculations on the ordered model of Ni 3 GaSb. Stability and bond analysis was done by COHP calculations. Hetero‐atomic Ni−Sb and Ni−Ga interactions play a major role towards to stability of the compound, these interactions are also responsible to modify the electronic structure of the titled compound. It was tested for catalytic activity and selectivity for acetylene hydrogenation reaction. Ni 3 GaSb was found to be a selective catalyst with 95.53 % C 2 H 2 conversion giving 60 % selectivity towards C 2 H 4 at 550 °C.