[HTML][HTML] CO2 Utilization Through its Reduction to Methanol: Design of Catalysts Using Quantum Mechanics and Machine Learning
Reducing levels of CO2, a greenhouse gas, in the earth's atmosphere is crucial to
addressing the problem of climate change. An effective strategy to achieve this without …
addressing the problem of climate change. An effective strategy to achieve this without …
Synergistic Role of Substitutional Au and S-Vacancies in MoS2 in Catalyzing Direct Synthesis of Hydrogen Peroxide: First-Principles Analysis
Hydrogen peroxide (H2O2), a highly reactive molecule owing to its unstable peroxide bond,
is commonly used as an oxidizing, bleaching, and antiseptic agent. Direct synthesis of H2O2 …
is commonly used as an oxidizing, bleaching, and antiseptic agent. Direct synthesis of H2O2 …
[HTML][HTML] Predicting the energetic stabilization of Janus-MoSSe/AlN heterostructures: A DFT study
The interaction mechanisms between Janus-MoSSe (MoSSe) and Aluminum-Nitride (AlN)
sheets were systematically investigated by using Density Function Theory (DFT) …
sheets were systematically investigated by using Density Function Theory (DFT) …