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Hydrogen has attracted considerable attention as a clean and renewable energy carrier to potentially solve the increasingly serious problems of energy security and environmental pollution. As it can be produced from diverse feedstocks by using a variety of technologies, this study aims to develop a novel multi-criteria decision making (MCDM) mathematical framework for the sustainability assessment of multiple hydrogen production technologies (HPTs). In the proposed method, the criteria weights were determined by combining the grey relational analysis (GRA) and DEMATEL method, which can realize a relatively objective weighting process by considering the causal relationships among criteria. Moreover, the alternatives are also ranked by using the GRA approach to attain the grey correlation coefficients as indicators, which measures the closeness of the corresponding alternative with the ideal scheme. Finally, the developed MCDM method was illustrated by the sustainability prioritization of 9 HPTs. • A MCDM method was established for more objective sustainability assessment of HPTs. • An GRA-incorporated DEMATEL method was developed for determining the criteria weight. • The GRA approach was adopted for ranking the sustainability of HPTs. [ABSTRACT FROM AUTHOR]