Electronic structures and dehydrogenation properties of bimetallic amidoboranes

In‐Situ and Real‐time Monitoring of Mechanochemical Preparation of Li2Mg(NH2BH3)4 and Na2Mg(NH2BH3)4 and Their Thermal Dehydrogenation

“…The process taking place at 93 °C is accompanied by NH 3 emission. In both DLMAB and DSMAB cases, NH 3 is released in amount of < 1 % in total gas, which is consistent with calculated very high deammoniation energies with respect to those for dehydrogenation . However, DLMAB releases somewhat more NH 3 with respect to DSMAB, which is also consistent with the observed trends.…”

“…In both DLMABa nd DSMAB cases,N H 3 is released in amount of < 1% in total gas, which is consistentw ith calculated very high deammoniatione nergies with respectt ot hose for dehydrogenation. [19] However, DLMABr eleases somewhat more NH 3 with respect to DSMAB, which is also consistent with the observed trends. In the 130-180 8Cr egion, three maxima ( Table 2, Figures S9 and S10) are observed, in accordance with previously publishedr esults.…”

“…[12] It has been demonstrated by both experimental and theoretical studies that dehydrogenation performance of amidoboranes strongly depends on the ionicity and the size of the involved metalc ation.V arious metals pecies, havingd ifferent atomic radii, charge, electronegativity,a nd coordination number,f orm bondinginteractions with the (NH 2 BH 3 ) À group, enabling tailoring of relevant properties, especially when more than one metali si nvolved. [15][16][17][18][19] Several bimetallic amidoboranes of different stoichiometries were prepared by mechanical ball milling. [17][18][19][20][21][22] Although synthesisbyball millingisattractive due to its efficiency,often evidenced by quantitative and fast reactions occurring in as ingle step, [23] conducting mechanochemical reactionsi nc losed and oscillating reaction vessels usually prohibitedr eaction optimizationd ue to the inability to monitor its course without interrupting the milling process.…”

“…[15][16][17][18][19] Several bimetallic amidoboranes of different stoichiometries were prepared by mechanical ball milling. [17][18][19][20][21][22] Although synthesisbyball millingisattractive due to its efficiency,often evidenced by quantitative and fast reactions occurring in as ingle step, [23] conducting mechanochemical reactionsi nc losed and oscillating reaction vessels usually prohibitedr eaction optimizationd ue to the inability to monitor its course without interrupting the milling process. [24] Consequently,t hese reactions were usually treated as black-boxt echniques and were conducted undert entatively chosen conditions.…”

Complex beryllium amidoboranes: Structures, stability, and evaluation of their potential as hydrogen storage materials

“…Structures of Na 2 [Mg(NH 2 BH 3 ) 4 ] and K 2 [Mg(NH 2 BH 3 ) 4 ] were also reported . Mechanisms of thermal decomposition of mixed metal complex amidoboranes have been studied by DFT methods and molecular dynamics . Recently, series of complex alkali metal amidoboranes M[BH 2 (NH 2 BH 3 ) 2 ] (M = Li‐Cs) have been reported …”