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Electrocatalytic Reduction of Carbon Dioxide to Methane on Single Transition Metal Atoms Supported on a Defective Boron Nitride Monolayer: First Principle Study

Tan, Xin; Tahini, H. A.; Arandiyan, Hamid; Smith, Sean


The electrochemical conversion of carbon dioxide (CO2) and water into useful multi‐electron transfer products, such as methanol (CH3OH) and methane (CH4), is a major challenge in facilitating a closed carbon cycle. Here, a systematic first principle study of the potential of single transition metal atoms (Sc to Zn, Mo, Rh, Ru, Pd, Ag, Pt, and Au) supported on experimentally available defective boron nitride monolayers with a boron monovacancy (TM/defective BN) to achieve highly efficient...[Show more]

CollectionsANU Research Publications
Date published: 2018-09-10
Type: Journal article
Source: Advanced Theory and Simulations
DOI: 10.1002/adts.201800094
Access Rights: Open Access


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