Open AccessToward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS2 – predictions from DFT+KMC
Author(s) -
Takat B. Rawal,
Duy Le,
Zahra Hooshmand,
Talat S. Rahman
Publication year - 2021
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0047835
Subject(s) - density functional theory , kinetic monte carlo , catalysis , chemistry , selectivity , active site , substrate (aquarium) , electrocatalyst , chemical physics , fermi level , vacancy defect , monte carlo method , computational chemistry , crystallography , electron , electrochemistry , organic chemistry , physics , statistics , mathematics , oceanography , electrode , quantum mechanics , geology
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