Ab initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO3
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DOI: 10.1021/acscatal.7b03987
Abstract: Experimental results have shown promising catalytic activity for the oxygen evolution reaction (OER) on the perovskite-type material CaMnO3. Through density functional theory investigations, we study the OER mechanism on CaMnO3, on the basis of a… read more here.
Keywords: oxygen; oxygen evolution; initio simulation; camno3 ... See more keywords
Ab Initio Simulation of Amorphous Graphite.
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DOI: 10.1103/physrevlett.128.236402
Abstract: An amorphous graphite material has been predicted from molecular dynamics simulation using ab initio methods. Carbon materials reveal a strong proclivity to convert into a sp^{2} network and then layer at temperatures near 3000 K within a… read more here.
Keywords: initio simulation; amorphous graphite; simulation; transition ... See more keywords
Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740
Sign Up to like & getrecommendations! Published in 2023 at "Materials"
DOI: 10.3390/ma16020887
Abstract: The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864… read more here.
Keywords: simulation structure; based superalloys; structure; initio simulation ... See more keywords