?url_ver=Z39.88-2004&rft_id=10.5204%2Fthesis.eprints.232798&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rft.title=First+principles+investigations+on+transition+metal+based+electrocatalysts+for+efficient+clean+energy+conversion&rft.creator=Kour%2C+Gurpreet&rft.subject=Density+Functional+Theory&rft.subject=Electrocatalysis&rft.subject=Electrochemical+Reduction+Reactions&rft.subject=CO2+Reduction+Reaction&rft.subject=Nitrogen+Reduction+Reaction&rft.subject=Single+Atom+Catalysis&rft.description=This+dissertation+relates+to+the+application+of+density+functional+theory+to+the+design+of+novel+nanoelectrocatalysts+for+various+electrochemical+reduction+reactions+such+as+carbon+dioxide+reduction+reactions%2C+carbon+monoxide+reduction+reactions+and+nitrogen+reduction+reactions.+Many+electrocatalysts+with+high+activity%2C+excellent+selectivity+and+stability+were+designed+and+engineered+using+first+principle+calculations.+These+findings+could+potentially+guide+the+experimentalists+for+creating+clean+and+sustainable+energy+resources.&rft.publisher=Queensland+University+of+Technology&rft.date=2022&rft.type=Thesis&rft.format=application%2Fpdf&rft.relation=https%3A%2F%2Feprints.qut.edu.au%2F232798%2F1%2FGurpreet_Kour_Thesis.pdf&rft.rights=free_to_read&rft.rights=http%3A%2F%2Fcreativecommons.org%2Flicenses%2Fby-nc-nd%2F4.0%2F&rft.relation=doi%3A10.5204%2Fthesis.eprints.232798&rft.relation=Kour%2C+Gurpreet+(2022)+First+principles+investigations+on+transition+metal+based+electrocatalysts+for+efficient+clean+energy+conversion.+PhD+by+Publication%2C+Queensland+University+of+Technology.&rft.id_number=https%3A%2F%2Feprints.qut.edu.au%2F232798%2F&rft.identifier=Faculty+of+Science%3B+School+of+Chemistry+%26+Physics