الملخص الإنجليزي
Abstract :
One of the major environmental problems of the modern day is global warming. Increasing levels of CO2 in the atmosphere is directly related to the global warming issue. The excessive burning of fossil fuels for energy production and transportation is well accepted in the scientific community to be the leading source of CO2 emissions. Recently, the use of hydrogen energy has gained interest as it can be a sustainable green source of energy. Production of hydrogen and oxygen gases can be achieved via water electrolysis. However, the large energy barrier associated with the water splitting reaction has greatly reduced the efficiency of the process. Therefore, the use of catalysis has been proposed to reduce the energy barrier. The main issue with catalysis is their high price, which prevents large scale applications. Herein, we designed a series single atom catalysts (SACs), characterized by the high metal % utilization due to the presence of single catalytic atomic active metal sites, anchored on support materials. The present study investigates the application of late first-row transition metal (TM) doped Mg12012, B12P12, Al12P12, and late second-row TM dopes B12P12 as single atom catalysts for the cathodic hydrogen evolution reaction (HER) and anodic oxygen evolution reaction (OER). All primary data presented in this study were obtained via quantum chemical computational calculations based on the density functional theory (DFT). The choice of a computational approach enabled us to screen 20 different designed single atom catalysts while producing zero chemical waste. Results from this research showed that the Co@B12P12, Ni@B12P12, and Ni@Al12P12 are highly active towards the HER. These SACs showcased AGH values that are close to zero, which are -0.20, -0.06, and - 0.01 eV, respectively. Their activity was assessed to be superior to a wide range of precious metal based electrocatalysis and competitive to ultra-highly active catalysts. In addition, the Rh@B12P12 revealed bifunctional catalytic activity towards both the HER (AGH = 0.17) and the OER (NOER = 0.61 V). This research not only contributes to advancing the green energy field in Bahrain, but also it supports diversifying the country's economy away from fossil fuel-based industries.
