Regardless of acidic or basic conditions, Pt, along with its alloys, is the benchmark electrocatalyst that requires very small overpotentials to drive the reaction, whereas the scarcity and high cost of Pt hinder its large-scale use for H 2 production. As a result, enormous research efforts have been devoted to finding and engineering low-cost alternative catalysts. For example, tungsten and molybdenum carbides and sulfides 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, nickel phosphides 26 and electrodeposited Ni-Cu alloy 27 have been identified as potential electrocatalysts for HER, unfortunately most of these catalysts exhibit poor intrinsic activity and/or stability in strong bases. Over the past decade, density functional theory (DFT) predictions, in conjunction with experimental efforts, have played a pivotal role in providing design principles of electrocatalysts 28, 29, 30, 31, 32, 33. #DRAW POTENTIAL ENERGY SURFACES USING GAUSSIAN SOFTWARE UPGRADE#.
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