Theoretical design of novel Janus transitional metal dichalcogenides for catalytic water splitting

xiii 4.3.3.A partial DOS analysis of the pristine Janus TMD monolayers……..84 4.3.4.Evaluating the HER catalytic performance of self-intercalated Janus TMD bilayer systems…………………………………………………….....85 4.4.Summary………………………………………………………………... 93 Chapter 5. Incorporation of Single-Atom Metals into 1T/1T' Janus TMD Monolayers to Fabricate Potent Water-Splitting Catalyts……………………….94 5.1.Evaluating the catalytic performance of SAM-incorporated Janus TMD monolayers with respect to the HER………………………………………… 94 5.2.Computational methods and simulation details……..…………………...98 5.3.Results and discussions………………………………………………... 99 5.3.1.Physical characteristics of the pristine and SAM-incorporated Janus TMD monolayers………………………………………………………..... 99 5.3.2.Evaluating the HER catalytic performance of the pristine Janus TMD monolayers………………………………………………………………...103 5.3.3.Evaluating the HER catalytic performance of the SAM-incorporated Janus TMD monolayers…………………………………………………... 104 5.3.4.Evaluating the OER/ORR catalytic performance of the pristine Janus TMD monolayers………………………………………………………….110 5.3.5.Evaluating the OER/ORR catalytic performance of the SAMincorporated Janus TMD monolayers……………………………………..117 5.4.Summary……………………………………………………………….