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[Display omitted] • The controllable morphology synthesis of hexagonal WO 3 (HWO) was achieved by commercial bacterial cellulose (C). • The obtained V 2 O 5 /HWO-C catalyst exhibits effective resistance to K poisoning and SO 2 , and follows the Langmuir-Hinshelwood mechanism. • The detailed alkali metal-resistant pathways for the distribution of alkali metal ions (K+) on the K-V 2 O 5 /HWO-C catalyst were proposed. A series of V 2 O 5 /HWO catalysts are prepared by hydrothermal and impregnation methods using different precursors, among which the V 2 O 5 /HWO-C catalyst exhibited the optimal NH 3 -SCR performance. Compared to oxalic acid (O) and water (W), commercial bacterial cellulose (C) as a precursor can firstly achieve a more controllable synthesis to form hexagonal WO 3 (HWO) of V 2 O 5 /HWO-C catalyst. Various characterization (XRD, N 2 -BET, TEM, SEM, XPS, EDX mapping, and NH 3 /NO-TPD-MS) indicate that a higher specific surface area, abundant active oxygen and surface acidity result from the V 2 O 5 /HWO-C catalyst. The reason is that HWO-C has an excellent and smooth rod-shaped morphology, which promotes high dispersion of V 2 O 5 on its surface. In situ IR results show that the SCR follows the Langmuir-Hinshelwood (L-H) mechanism, where absorbed NO x intermediate species are formed on the V 2 O 5 and react with the NH 4 + and NH 3abs groups of V 2 O 5 and HWO. After loading 1.75 wt% K+, the obtained K-V 2 O 5 /HWO-C catalyst exhibits effective resistance to K poisoning and SO 2 , and retains 78 % NO x conversion efficiency at 360 °C after 10 h, attributed to the effective capture of K+ (1.04 wt%) in HWO-C channels via a new pathway, although approximately 0.71 wt% K+ are located on HWO-C external surface with weak bonding to V 2 O 5. [ABSTRACT FROM AUTHOR]

• Semi-quantitative analysis of 23Na CP/MAS NMR were conducted. • Molecular occurrence model of sodium was constructed via computational chemistry. • Adsorption position of sodium was investigated by computational chemistry. • The real way of organic sodium bonding to the coal was discussed and observed. Detailed intrinsic sodium occurrence for future research on migration, release, and catalyst effect behavior of sodium is necessary. Complementary characterizations, such as 13C CP/MAS NMR, FT-IR, 23Na CP/MAS NMR, XPS, elemental composition analysis, and sequential extraction experiments, were employed to elucidate the actual compound form of sodium as well as Zhundong coal's structural features. Thus, a molecular occurrence model of sodium in Zhundong coal was constructed based on its structural characteristics via computational chemistry. The occurrence model of alkali metals in Zhundong coal, including their compound form, relative content, and distribution properties, was investigated at the microstructural level. Preliminary results show that the amorphous cell formula of Zhundong coal is (C 2080 H 980 O 380 N 30 S 10 Na) n. Organic oxygen in Zhundong coal was 67.7% hydroxyl (ethoxy), 15.5% carbonyl, and the remaining 16.8% was attributed to carboxyl. Combined with the 23Na CP/MAS NMR and sequential extraction experiment, organic sodium accounts for 18.01% of the total. Most inorganic sodium (81.99%) is present as hydrated sodium ion (75.08%), while a small part is present as NaCl crystal phase (3.34%) insoluble-sodium account for 3.57%. Calculated 13C NMR, FT-IR, and 23Na NMR spectra of the proposed model agree well with the experimental spectra suggesting that the molecular occurrence model of sodium in Zhundong coal is a particularly convincing model at the approximate condition of statistical average. The highest negative electrostatic potential area is near the carboxyl group and may be attributed to organic sodium absorption sites; the hydroxy or phenoxy group nearby may form additional coordination bonds to sodium, indicating the reflection of the complexity of the Na chemical environment as concluded from 23Na CP/MAS NMR. [ABSTRACT FROM AUTHOR]