Hong-Juan Wang

May 23, 2023 | chemistry-europe.onlinelibrary.wiley.com | Hong-Juan Wang |Yaqiong Su |Wen-qiang Jiang

Abstract Direct conversion of methane to the high-value-added transportable chemicals is of great challenge, which requires high energy input to break the strong C-H bond. Developing efficient catalysts for methane oxidation to methanol under mild conditions is of vital importance. In this work, the single transition metal atoms (TM = Fe, Co, Ni, Cu) anchored on black phosphorus (TM@BP) were studied as catalysts to assist the methane oxidation to methanol by means of first-principles calculations.