Electrocatalytic upgrading biomass approach to address oxidation of 5-(Hydroxymethyl)furfural using Mo2B2 MBene active surface

Electrocatalytic upgrading of biomass plays an important role in realizing sustainable energy based on biomass-derived intermediate to conversion into chemical goods; biomass serves as a green carbon source. We investigate the electrocatalytic upgrading of the biomass of 5-(hydroxymethyl)-furfural (HMF) to value-added products, such as 2.5-dihydroxymethyltetrahydrofuran, 2.5-dimethyltetrahydrofuran (DMTHF), 2,5-furandicarboxlic acid (FDCA), and 2-hydroxymethyl-5-(methylaminomethyl)furan (HMMAMF), using density functional theory. Herein, transition-metal borides Mo2B2 MBene serve as a high-efficiency catalytic platform for HMF oxidation. Mo2B2 MBene has been synthesized experimentally and is receiving increasing attention and interest from sustainable energy. We found that limiting potentials of DMTHF and FDCA on Mo2B2 MBene are −0.65/V and −0.49/V via the most preferable reaction pathway, respectively. Furthermore, the partial density of states (PDOS) with the d-band center and Bader charge transfer were used for evaluating the Mo2B2 system to gain insight into the activity origin of the Mo2B2 electrocatalyst during biomass upgrading. The charge transfer values of intermediate adsorbents are calculated as 1.07|e|, 1.16|e|, 1.07|e|, and 1.35|e|, corresponding to adsorbed states of HMF, DMTHF, FDCA, and HMMAMF. This study can guide the design and exploration of highly efficient electrocatalysts for biomass upgradation.