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[Display omitted] • Crowding-out strategy is proposed to remove structural H 2 O molecules in E-MOFs. • Double-ligand E-MOFs were synthesized by adjusting pH at room temperature/pressure. • The properties of NTO based E-MOFs are greatly improved after modification. • Double-ligand E-MOFs have excellent catalysis for the thermal decomposition of AP. Based on the combination of coordination chemistry and the noncovalent interactions, the crowding-out concept is put forward to fundamentally solve the problem that the structural H 2 O in E-MOFs results in a decreased stability, density and heats of detonation. In this paper, "filling" the 4,4′-azobis(1,2,4-triazole) (ATRZ) molecules into the structure of NTO (3-nitro-1,2,4-triazol-5-one) E-MOFs, the coordination and crystal water molecules were successfully extruded to gain anhydrous [Cu(NTO) 2 (ATRZ)] ( a ) / [Zn(NTO) 2 (ATRZ)] ( c ) and hypohydrous [Co(NTO) 2 (ATRZ)(H 2 O) 2 ]·ATRZ ( b ) by adjusting pH at room temperature and pressure, which is friendly for energetic materials. With the addition of ATRZ (high HOF) and the departure of water, the Δ f H m θ of them are becoming higher. The heat of detonation is increased by 1.33, 2.39 and 0.74 times respectively and the calculated detonation velocity of three compounds is enhanced by about 1000 m s−1 contrasted to the corresponding hydrates. The removal of water molecules did not result in a high sensitivity. More importantly, as potential catalysts for AP-based solid propellants, a and c still showed excellent catalysis for the thermal decomposition of AP (ammonium perchlorate) after modification. In this study, it took a whole new idea to radically solve the difficulties in the area of E-MOFs by a simple and original way, and this is a significant innovation for the safety of energetic material. [ABSTRACT FROM AUTHOR]